Pentaatomics

T_d

• CH₄
• NH₄⁺
• CF₄
• PH₄⁺
• ClO₄^-
• CCl₄

  C_3v

• CH₃O^-
• CH₃F
• CHF₃
• NOF₃
• POF₃
• PSF₃
• CH₃S^-
• CH₃Cl
• CF₃Cl
• CHCl₃
• CFCl₃
• POCl₃
• PSCl₃
• CH₃Br

  C_2v

• CH₂CN^-
• CH₂NN
• CH₂CO
• CH₂F₂
• SO₂F₂
• CH₂Cl₂
• CF₂Cl₂
• SO₂Cl₂
• CH₂Br₂

  C_s

• CH₂NH
• CH₂OH⁺
• HCOOH (syn)
• HCOOH (anti
• HCO₃^- (staggered)
• HCO₃^- (eclipsed)
• HPO₃ (staggered)
• HPO₃ (eclipsed)
• CH₂FCl
• CHF₂Cl
• CHFCl₂

---

T_d

• CH₄

  
  Energy-LDA = -0.90735021
  ATOMS internal
   C   0   0   0            0            0            0    
   H   1   0   0           CH            0            0    
   H   1   2   0           CH            109.47122    0    
   H   1   2   3           CH            109.47122    120.0
   H   1   2   3           CH            109.47122   -120.0
  END
  
  GEOVAR
  CH      =  1.098809
  END
  
  
  
  ADF98
  Energy-PW91 = -0.88402987
  GEOVAR
  CH      =  1.095113
  END
  
  
  ADF98
  Energy-Becke X + PW91 C = -0.87267985
  GEOVAR
  CH      =  1.095107
  END
  
  

• NH₄⁺

  Energy-LDA = -0.61610447
  ATOMS internal
   N   0   0   0            0            0            0    
   H   1   0   0           NH            0            0    
   H   1   2   0           NH            109.47122    0    
   H   1   2   3           NH            109.47122    120.0
   H   1   2   3           NH            109.47122   -120.0
  END
  
  GEOVAR
  NH      =  1.040214
  END
  

• CF₄

  Energy-LDA = -1.04221669
  ATOMS internal
   C   0   0   0            0            0            0    
   F   1   0   0           CF            0            0    
   F   1   2   0           CF            109.47122    0    
   F   1   2   3           CF            109.47122    120.0
   F   1   2   3           CF            109.47122   -120.0
  END
  
  GEOVAR
  CF      =  1.321973
  END
  

• PH₄⁺

  Energy-LDA = -0.42361362
  ATOMS internal
   P   0   0   0            0            0            0    
   H   1   0   0           PH            0            0    
   H   1   2   0           PH            109.47122    0    
   H   1   2   3           PH            109.47122    120.0
   H   1   2   3           PH            109.47122   -120.0
  END
  
  GEOVAR
  PH      =  1.420641
  END
  

• ClO₄^-

  Energy-LDA = -0.93155967
  ATOMS internal
   Cl  0   0   0            0            0            0    
   O   1   0   0            ClO          0            0    
   O   1   2   0            ClO          109.47122    0    
   O   1   2   3            ClO          109.47122    120.0
   O   1   2   3            ClO          109.47122   -120.0
  END
  
  GEOVAR
  ClO     =  1.501598
  END
  

• CCl₄

  Energy-LDA = -0.67070682
  ATOMS internal
   C   0   0   0            0            0            0    
   Cl  1   0   0           CCl           0            0    
   Cl  1   2   0           CCl           109.47122    0    
   Cl  1   2   3           CCl           109.47122    120.0
   Cl  1   2   3           CCl           109.47122   -120.0
  END
  
  GEOVAR
  CCl     =  1.773954
  END
  
  

  ---

  C_3v

• CH₃O^-

  Energy-LDA = -0.99323992
  ATOMS internal
   C   0   0   0            0            0            0    
   O   1   0   0           CO            0            0    
   H   1   2   0           CH            HCO          0    
   H   1   2   3           CH            HCO          120.0
   H   1   2   3           CH            HCO         -120.0
  END
  
  GEOVAR
  CO      =  1.303745
  CH      =  1.166812
  HCO     =  117.878665
  END
  

• CH₃F

  Energy-LDA = -0.91915217
  ATOMS internal
   C   0   0   0            0            0            0    
   F   1   0   0           CF            0            0    
   H   1   2   0           CH            HCF          0    
   H   1   2   3           CH            HCF          120.0
   H   1   2   3           CH            HCF         -120.0
  END
  
  GEOVAR
  CF      =  1.377538
  CH      =  1.101661
  HCF     =  109.258812
  END
  

• CHF₃

  Energy-LDA = -1.00179704
  ATOMS internal
   C   0   0   0            0            0            0    
   H   1   0   0           CH            0            0    
   F   1   2   0           CF            FCH          0    
   F   1   2   3           CF            FCH          120.0
   F   1   2   3           CF            FCH         -120.0
  END
  
  GEOVAR
  CH      =  1.099680
  CF      =  1.334969
  FCH     =  110.468753
  END
  

• NOF₃

  Energy-LDA = -0.88022974
  ATOMS internal
   N   0   0   0            0            0            0    
   O   1   0   0           NO            0            0    
   F   1   2   0           NF            FNO          0    
   F   1   2   3           NF            FNO          120.0
   F   1   2   3           NF            FNO         -120.0
  END
  
  GEOVAR
  NO      =  1.152423
  NF      =  1.429339
  FNO     =  117.438558
  END
  

• POF₃

  Energy-LDA = -1.04571532
  ATOMS internal
   P   0   0   0            0            0            0    
   O   1   0   0           PO            0            0    
   F   1   2   0           PF            FPO          0    
   F   1   2   3           PF            FPO          120.0
   F   1   2   3           PF            FPO         -120.0
  END
  
  GEOVAR
  PO      =  1.471162
  PF      =  1.579326
  FPO     =  117.999122
  END
  

• PSF₃

  Energy-LDA = -0.92820079
  ATOMS internal
   P   0   0   0            0            0            0    
   S   1   0   0           PS            0            0    
   F   1   2   0           PF            FPS          0    
   F   1   2   3           PF            FPS          120.0
   F   1   2   3           PF            FPS         -120.0
  END
  
  GEOVAR
  PS      =  1.887525
  PF      =  1.591113
  FPS     =  119.293390
  END
  

• CH₃S^-

  Energy-LDA = -0.92176735
  ATOMS internal
   C   0   0   0            0            0            0   
   S   1   0   0           CS            0            0    
   H   1   2   0           CH            HCS          0    
   H   1   2   3           CH            HCS          120.0
   H   1   2   3           CH            HCS         -120.0
  END
  
  GEOVAR
  CS      =  1.833732
  CH      =  1.110484
  HCS     =  112.509218
  END
  

• CH₃Cl

  Energy-LDA = -0.84911645
  ATOMS internal
   C   0   0   0            0            0            0    
   Cl  1   0   0           CCl           0            0    
   H   1   2   0           CH            HCCl         0    
   H   1   2   3           CH            HCCl         120.0
   H   1   2   3           CH            HCCl        -120.0
  END
  
  GEOVAR
  CCl     =  1.786703
  CH      =  1.097485
  HCCl    =  108.374404
  END
  

• CF₃Cl

  Energy-LDA = -0.94570980
  ATOMS internal
   C   0   0   0            0            0            0    
   Cl  1   0   0           CCl           0            0    
   F   1   2   0           CF            FCCl         0    
   F   1   2   3           CF            FCCl         120.0
   F   1   2   3           CF            FCCl        -120.0
  END
  
  GEOVAR
  CCl     =  1.766472
  CF      =  1.323987
  FCCl    =  109.996503
  END
  

• CHCl₃

  Energy-LDA = -0.73532674
  ATOMS internal
   C   0   0   0            0            0            0    
   H   1   0   0           CH            0            0    
   Cl  1   2   0           CCl          ClCH          0    
   Cl  1   2   3           CCl          ClCH          120.0
   Cl  1   2   3           CCl          ClCH         -120.0
  END
  
  GEOVAR
  CH      =  1.096117
  CCl     =  1.770829
  ClCH    =  107.941450
  END
  

• CFCl₃

  Energy-LDA = -0.75907045
  ATOMS internal
   C   0   0   0            0            0            0    
   F   1   0   0           CF            0            0    
   Cl  1   2   0           CCl          ClCF          0    
   Cl  1   2   3           CCl          ClCF          120.0
   Cl  1   2   3           CCl          ClCF         -120.0
  END
  
  GEOVAR
  CF      =  1.331371
  CCl     =  1.771283
  ClCF    =  108.581878
  END
  

• POCl₃

  Energy-LDA = -0.79818596
  ATOMS internal
   P   0   0   0            0            0            0    
   O   1   0   0           PO            0            0    
   Cl  1   2   0           PCl           ClPO         0    
   Cl  1   2   3           PCl           ClPO         120.0
   Cl  1   2   3           PCl           ClPO        -120.0
  END
  
  GEOVAR
  PO      =  1.483226
  PCl     =  2.031663
  ClPO    =  115.405961
  END
  

• PSCl₃

  Energy-LDA = -0.67648706
  ATOMS internal
   P   0   0   0            0            0            0    
   S   1   0   0           PS            0            0    
   Cl  1   2   0           PCl           ClPS         0    
   Cl  1   2   3           PCl           ClPS         120.0
   Cl  1   2   3           PCl           ClPS        -120.0
  END
  
  GEOVAR
  PS      =  1.910462
  PCl     =  2.052021
  ClPS    =  116.845385
  END
  

• CH₃Br

  Energy-LDA = -0.82529800
  ATOMS internal
   C   0   0   0            0            0            0    
   Br  1   0   0           CBr           0            0    
   H   1   2   0           CH            HCBr         0    
   H   1   2   3           CH            HCBr         120.0
   H   1   2   3           CH            HCBr        -120.0
  END
  
  GEOVAR
  CBr     =  1.963704
  CH      =  1.097012
  HCBr    =  107.405709
  END
  

  ---

  C_2v

• CH₂CN^-

  Energy-LDA = -1.27217333
  ATOMS internal
   C   0   0   0            0            0            0   
   C   1   0   0           CC            0            0    
   H   1   2   0           CH            HCC          0    
   H   1   2   3           CH            HCC          180.0
   N   2   1   3           CN            180.0        0.0  
  END
  
  GEOVAR
  CC      =  1.367278
  CH      =  1.092328
  CN      =  1.190003
  HCC     =  120.853774
  END
  

• CH₂NN

  Energy-LDA = -1.19967908
  ATOMS internal
   C   0   0   0            0            0            0    
   N   1   0   0           NC            0            0    
   H   1   2   0           CH            HCN          0    
   H   1   2   3           CH            HCN          180.0
   N   2   1   3           NN            180.0        0.0  
  END
  
  GEOVAR
  NC      =  1.279490
  CH      =  1.088019
  NN      =  1.138815
  HCN     =  118.121120
  END
  

• CH₂CO

  Energy-LDA = -1.19834900
  ATOMS internal
   C   0   0   0            0            0            0    
   C   1   0   0           CC            0            0    
   H   1   2   0           CH            HCC          0    
   H   1   2   3           CH            HCC          180.0
   O   2   1   3           CO            180.0        0.0  
  END
  
  GEOVAR
  CC      =  1.302349
  CH      =  1.090285
  CO      =  1.165076
  HCC     =  119.713986
  END
  

• CH₂F₂

  Energy-LDA = -0.95487454
  ATOMS internal
   C   0   0   0            0            0            0    
  XX   1   0   0           1.000000      0            0    
   H   1   2   0           CH            HCX          0    
   H   1   2   3           CH            HCX          180.0
   F   1   2   3           CF            FCX           90.0
   F   1   2   3           CF            FCX          -90.0
  END
  
  GEOVAR
  CH      =  1.102155
  CF      =  1.354124
  HCX     =   56.710996
  FCX     =  125.673357
  END
  

• SO₂F₂

  Energy-LDA = -0.95039597
  ATOMS internal
   S   0   0   0            0            0            0    
  XX   1   0   0           1.000000      0            0    
   O   1   2   0           SO            OSX          0    
   O   1   2   3           SO            OSX          180.0
   F   1   2   3           SF            FSX           90.0
   F   1   2   3           SF            FSX          -90.0
  END
  
  GEOVAR
  SO      =  1.446013
  SF      =  1.605312
  OSX     =   63.440795
  FSX     =  132.985469
  END
  

• CH₂Cl₂

  Energy-LDA = -0.79342817
  ATOMS internal
   C   0   0   0            0            0            0    
  XX   1   0   0           1.000000      0            0    
   H   1   2   0           CH            HCX          0    
   H   1   2   3           CH            HCX          180.0
   Cl  1   2   3           CCl           ClCX          90.0
   Cl  1   2   3           CCl           ClCX         -90.0
  END
  
  GEOVAR
  CH      =  1.096524
  CCl     =  1.774874
  HCX     =   56.223396
  ClCX    =  123.718306
  END
  

• CF₂Cl₂

  Energy-LDA = -0.85103881
  ATOMS internal
   C   0   0   0            0            0            0    
  XX   1   0   0           1.000000      0            0    
   F   1   2   0           CF            FCX          0    
   F   1   2   3           CF            FCX          180.0
   Cl  1   2   3           CCl           ClCX          90.0
   Cl  1   2   3           CCl           ClCX         -90.0
  END
  
  GEOVAR
  CF      =  1.326824
  CCl     =  1.769235
  FCX     =   54.218841
  ClCX    =  124.337688
  END
  

• SO₂Cl₂

  Energy-LDA = -0.80370084
  ATOMS internal
   S   0   0   0            0            0            0    
  XX   1   0   0           1.000000      0            0    
   O   1   2   0           SO            OSX          0    
   O   1   2   3           SO            OSX          180.0
   Cl  1   2   3           SCl           ClSX          90.0
   Cl  1   2   3           SCl           ClSX         -90.0
  END
  
  GEOVAR
  SO      =  1.459153
  SCl     =  2.057969
  OSX     =   62.176364
  ClSX    =  130.177364
  END
  

• CH₂Br₂

  Energy-LDA = -0.74325570
  ATOMS internal
   C   0   0   0            0            0            0   
  XX   1   0   0           1.000000      0            0   
   H   1   2   0           CH            HCX          0   
   H   1   2   3           CH            HCX          180.0
   Br  1   2   3           CBr           BrCX          90.0
   Br  1   2   3           CBr           BrCX         -90.0
  END
  
  GEOVAR
  CH      =  1.096674
  CBr     =  1.951342
  HCX     =   56.773288
  BrCX    =  123.259673
  END
  

  ---

  C_s

• CH₂NH

  Energy-LDA = -1.04898293
  ATOMS internal
   C   0   0   0            0            0            0    
   N   1   0   0           CN            0            0    
   H   1   2   0           HC1           HCN1         0    
   H   1   2   3           HC2           HCN2         180.0
   H   2   1   3           HN            HNC          0.0  
  END
  
  GEOVAR
  CN      =  1.263350
  HC1     =  1.107139
  HC2     =  1.102939
  HN      =  1.036072
  HCN1    =  125.031589
  HCN2    =  118.587654
  HNC     =  111.108813
  END
  
  

• CH₂OH⁺

  Energy-LDA = -0.66959357
  ATOMS internal
   C   0   0   0            0            0            0    
   O   1   0   0           CO            0            0    
   H   1   2   0           HC1           HCO1         0    
   H   1   2   3           HC2           HCO2         180.0
   H   2   1   3           HO            HOC          0.0  
  END
  
  GEOVAR
  CO      =  1.241525
  HC1     =  1.103840
  HC2     =  1.102866
  HO      =  1.009708
  HCO1    =  121.614711
  HCO2    =  115.429434
  HOC     =  115.692625
  END
  

• HCOOH (syn)

  Energy-LDA = -1.16530740
  ATOMS internal
   C   0   0   0            0            0            0    
   O   1   0   0           CO1           0            0    
   O   1   2   0           CO2           OCO          0    
   H   1   2   3           HC            HCO          180.0
   H   3   1   2           HO            HOC          0.0  
  END
  
  GEOVAR
  CO1     =  1.200801
  CO2     =  1.335029
  HC      =  1.108811
  HO      =  0.995053
  OCO     =  124.966601
  HCO     =  125.314730
  HOC     =  105.764385
  END
  

• HCOOH (anti)

  Energy-LDA = -1.15890484
  ATOMS internal
   C   0   0   0            0            0            0    
   O   1   0   0           CO1           0            0    
   O   1   2   0           CO2           OCO          0    
   H   1   2   3           HC            HCO          180.0
   H   3   1   2           HO            HOC          180.0
  END
  
  GEOVAR
  CO1     =  1.193850
  CO2     =  1.340665
  HC      =  1.115269
  HO      =  0.986846
  OCO     =  122.452614
  HCO     =  124.117053
  HOC     =  109.097326
  END
  

• HCO₃^- (staggered)

  Energy-LDA = -1.35089399
  ATOMS internal
   C   0   0   0            0            0            0   
   O   1   0   0           CO1           0            0   
   H   2   1   0           HO            HOC          0   
   O   1   2   3           CO2           OCO          OCOH
   O   1   2   3           CO2           OCO         -OCOH
  END
  
  GEOVAR
  CO1     =  1.499529
  HO      =  0.977898
  CO2     =  1.236188
  HOC     =  103.430265
  OCO     =  113.328329
  OCOH    =   90.565207
  END
  

• HCO₃^- (eclipsed)

  Energy-LDA = -1.36728035
  ATOMS internal
   C   0   0   0            0            0            0   
   O   1   0   0           CO1           0            0   
   H   2   1   0           HO            HOC          0   
   O   1   2   3           CO2           OCO1          0.0
   O   1   2   3           CO3           OCO2        180.0
  END
  
  GEOVAR
  CO1     =  1.441722
  HO      =  0.984961
  CO2     =  1.252790
  CO3     =  1.234967
  HOC     =   98.096919
  OCO1    =  112.698151
  OCO2    =  114.397599
  END
  

• HPO₃ (staggered)

  Energy-LDA = -1.13705297
  ATOMS internal
   P   0   0   0            0            0            0   
   O   1   0   0           PO1           0            0   
   H   2   1   0           HO            HOP          0   
   O   1   2   3           PO2           OPO          OPOH
   O   1   2   3           PO2           OPO         -OPOH
  END
  
  GEOVAR
  PO1     =  1.624594
  HO      =  0.986958
  PO2     =  1.488583
  HOP     =  113.465386
  OPO     =  113.677372
  OPOH    =   91.460373
  END
  

• HPO₃ (eclipsed)

  Energy-LDA = -1.15032679
  ATOMS internal
   P   0   0   0            0            0            0   
   O   1   0   0           PO1           0            0   
   H   2   1   0           HO            HOP          0   
   O   1   2   3           PO2           OPO1          0.0
   O   1   2   3           PO3           OPO2        180.0
  END
  
  GEOVAR
  PO1     =  1.618863
  HO      =  0.992474
  PO2     =  1.490659
  PO3     =  1.484296
  HOP     =  107.317813
  OPO1    =  113.345660
  OPO2    =  111.826526
  END
  

• CH₂FCl

  Energy-LDA = -0.87150547
  ATOMS internal
   C   0   0   0            0            0            0    
   F   1   0   0           CF            0            0    
   Cl  1   2   0           CCl           ClCF         0    
   H   1   2   3           CH            HCF          HCFCl
   H   1   2   3           CH            HCF         -HCFCl
  END
  
  GEOVAR
  CF      =  1.354390
  CCl     =  1.781246
  CH      =  1.098937
  ClCF    =  110.233214
  HCF     =  109.461590
  HCFCl   =  117.792769
  END
  

• CHF₂Cl

  Energy-LDA = -0.90859444
  ATOMS internal
   C   0   0   0            0            0            0    
   H   1   0   0           CH            0            0    
   Cl  1   2   0           CCl           ClCH         0    
   F   1   2   3           CF            FCH          FCHCl
   F   1   2   3           CF            FCH         -FCHCl
  END
  
  GEOVAR
  CH      =  1.098698
  CCl     =  1.777316
  CF      =  1.335262
  ClCH    =  108.851318
  FCH     =  110.377517
  FCHCl   =  120.060132
  END
  

• CHFCl₂

  Energy-LDA = -0.81945638
  ATOMS internal
   C   0   0   0            0            0            0    
   H   1   0   0           CH            0            0    
   F   1   2   0           CF            FCH          0    
   Cl  1   2   3           CCl           ClCH         ClCHF
   Cl  1   2   3           CCl           ClCH        -ClCHF
  END
  
  GEOVAR
  CH      =  1.097549
  CF      =  1.339103
  CCl     =  1.772111
  FCH     =  110.272875
  ClCH    =  108.369753
  ClCHF   =  119.576937
  END