Tetraatomics

D_{oo h}

HCCH
C_{oo v}
HCNO
HCCF
HCCCl
D_3h
CH₃⁺
CO₃^2-
NO₃^-
C_3v
CH₃^-
NH₃
H₃O⁺
NF₃
PH₃
PF₃
H₃S⁺
NCl₃
PCl₃
C_2v
H₂CO
HCOO^-
F₂CO
Cl₂CO
C_2h
HOOH (trans)
FOOF (trans)
C₂
HOOH (gauche)
FOOF (gauche)
C_s
HOCN
HNCO
(HF)₂
SOF₂

D_{oo h}

HCCH

Energy-LDA = -0.88078756
ATOMS internal
 C   0   0   0            0            0            0  
 C   1   0   0           CC            0            0  
 H   1   2   0           CH           180.0         0  
 H   2   1   3           CH           180.0        0.00
END

GEOVAR
CC      =  1.202279
CH      =  1.075253
END

C_{oo v}

HCNO

Energy-LDA = -0.97217575
ATOMS internal
 C   0   0   0            0            0            0  
 N   1   0   0           CN            0            0  
 H   1   2   0           CH           180.0         0  
 O   2   1   3           NO           180.0        0.00
END

GEOVAR
CN      =  1.162166
CH      =  1.072194
NO      =  1.194683
END

HCCF

Energy-LDA = -0.88294274
ATOMS internal
 C   0   0   0            0            0            0  
 C   1   0   0           CC            0            0  
 H   1   2   0           CH           180.0         0  
 F   2   1   3           CF           180.0        0.00
END

GEOVAR
CC      =  1.197759
CH      =  1.072984
CF      =  1.272363
END

HCCCl

Energy-LDA = -0.82054971
ATOMS internal
 C   0   0   0            0            0            0  
 C   1   0   0           CC            0            0  
 H   1   2   0           CH           180.0         0  
 Cl  2   1   3           CCl          180.0        0.00
END

GEOVAR
CC      =  1.204352
CH      =  1.072947
CCl     =  1.637199
END

D_3h

CH₃⁺

Energy-LDA = -0.30640445
ATOMS internal
 C   0   0   0            0            0            0  
 H   1   0   0           CH            0            0  
 H   1   2   0           CH           120.0         0  
 H   1   2   3           CH           120.0       180.0
END

GEOVAR
CH      =  1.105071
END

CO₃^2-

Energy-LDA = -1.01148968
ATOMS internal
 C   0   0   0            0            0            0  
 O   1   0   0           CO            0            0  
 O   1   2   0           CO           120.0         0  
 O   1   2   3           CO           120.0       180.0
END

GEOVAR
CO      =  1.308137
END

NO₃^-

Energy-LDA = -1.06837009
ATOMS internal
 N   0   0   0            0            0            0  
 O   1   0   0           NO            0            0  
 O   1   2   0           NO           120.0         0  
 O   1   2   3           NO           120.0       180.0
END

GEOVAR
NO      =  1.257932
END

C_3v

CH₃^-

Energy-LDA = -0.67840273
ATOMS internal
 C   0   0   0            0            0            0  
XX   1   0   0           1.00          0            0  
 H   1   2   0           CH           HCX           0  
 H   1   2   3           CH           HCX         120.0
 H   1   2   3           CH           HCX        -120.0
END

GEOVAR
CH      =  1.128906
HCX     =  116.018365
END

NH₃

Energy-LDA = -0.74076693
ATOMS internal
 N   0   0   0            0            0            0  
XX   1   0   0           1.00          0            0  
 H   1   2   0           NH           HNX           0  
 H   1   2   3           NH           HNX         120.0
 H   1   2   3           NH           HNX        -120.0
END

GEOVAR
NH      =  1.026056
HNX     =  111.967130
END

H₃O⁺

Energy-LDA = 0.34949174
ATOMS internal
 O   0   0   0            0            0            0 
XX   1   0   0           1.00          0            0 
 H   1   2   0           OH           HOX           0 
 H   1   2   3           OH           HOX         120.0
 H   1   2   3           OH           HOX        -120.0
END

GEOVAR
OH      =  1.007493
HOX     =  108.427010
END

NF₃

Energy-LDA = -0.63823185
ATOMS internal
 N   0   0   0            0            0            0 
XX   1   0   0           1.00          0            0 
 F   1   2   0           NF            FNX         0  
 F   1   2   3           NF            FNX       120.0
 F   1   2   3           NF            FNX      -120.0
END

GEOVAR
NF      =  1.377127
FNX     =  116.759989
END

PH₃

Energy-LDA = -0.57976013
ATOMS internal
 P   0   0   0            0            0            0  
XX   1   0   0           1.00          0            0  
 H   1   2   0           PH           HPX           0  
 H   1   2   3           PH           HPX         120.0
 H   1   2   3           PH           HPX        -120.0
END

GEOVAR
PH      =  1.442680
HPX     =  124.169877
END

PF₃

Energy-LDA = -0.75990471
ATOMS internal
 P   0   0   0            0            0            0 
XX   1   0   0           1.00          0            0 
 F   1   2   0           PF            FPX         0  
 F   1   2   3           PF            FPX       120.0
 F   1   2   3           PF            FPX      -120.0
END

GEOVAR
PF      =  1.625145
FPX     =  120.358403
END

H₃S⁺

Energy-LDA = -0.23606787
ATOMS internal
 S   0   0   0            0            0            0  
XX   1   0   0           1.00          0            0  
 H   1   2   0           SH           HSX           0  
 H   1   2   3           SH           HSX         120.0
 H   1   2   3           SH           HSX        -120.0
END

GEOVAR
SH      =  1.382346
HSX     =  123.358476
END

NCl₃

Energy-LDA = -0.45838779
ATOMS internal
 N   0   0   0            0            0            0  
XX   1   0   0           1.00          0            0  
Cl   1   2   0           NCl           ClNX         0  
Cl   1   2   3           NCl           ClNX       120.0
Cl   1   2   3           NCl           ClNX      -120.0
END

GEOVAR
NCl      =  1.797485
ClNX     =  111.999920
END

PCl₃

Energy-LDA = -0.51427090
ATOMS internal
 P   0   0   0            0            0            0  
XX   1   0   0           1.00          0            0  
Cl   1   2   0           PCl           ClPX         0  
Cl   1   2   3           PCl           ClPX       120.0
Cl   1   2   3           PCl           ClPX      -120.0
END

GEOVAR
PCl      =  2.091192
ClPX     =  117.663192
END

C_2v

H₂CO

Energy-LDA = -0.85164380
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         180.0
END

GEOVAR
CO      =  1.202214
CH      =  1.120275
HCO     =  121.857982
END

HCOO^-

Energy-LDA = -1.06590251
ATOMS internal
 C   0   0   0            0            0            0  
 H   1   0   0           HC            0            0  
 O   1   2   0           CO           HCO           0  
 O   1   2   3           CO           HCO         180.0
END

GEOVAR
HC      =  1.157543
CO      =  1.249671
HCO     =  114.416353
END

F₂CO

Energy-LDA = -0.95368220
ATOMS internal
 C   0   0   0            0            0            0  
 O   1   0   0           CO            0            0  
 F   1   2   0           CF           FCO           0  
 F   1   2   3           CF           FCO         180.0
END

GEOVAR
CO      =  1.172725
CF      =  1.314361
FCO     =  126.343817
END

Cl₂CO

Energy-LDA = -0.78026872
ATOMS internal
 C   0   0   0            0            0            0  
 O   1   0   0           CO            0            0  
Cl   1   2   0           CCl           ClCO         0  
Cl   1   2   3           CCl           ClCO       180.0
END

GEOVAR
CO      =  1.177393
CCl     =  1.750775
ClCO    =  124.356248
END

C_2h

HOOH (trans)

Energy-LDA = -0.69972565
ATOMS internal
 H   0   0   0            0            0            0   
 O   1   0   0           HO            0            0   
 O   2   1   0           OO           HOO           0   
 H   3   2   1           HO           HOO          180.0
END

GEOVAR
HO      =  0.986592
OO      =  1.471076
HOO     =  108.668405
END

FOOF (trans)

Energy-LDA = -0.50542775
ATOMS internal
 F   0   0   0            0            0            0   
 O   1   0   0           FO            0            0   
 O   2   1   0           OO           FOO           0   
 F   3   2   1           FO           FOO          180.0
END

GEOVAR
FO      =  1.401251
OO      =  1.497005
FOO     =  98.191192
END

C₂

HOOH (gauche)

Energy-LDA = -0.70229046
ATOMS internal
 H   0   0   0            0            0            0  
 O   1   0   0           HO            0            0  
 O   2   1   0           OO           HOO           0  
 H   3   2   1           HO           HOO          HOOH
END

GEOVAR
HO      =  0.987839
OO      =  1.457718
HOO     =   99.804784
HOOH    =  108.668405
END

FOOF (gauche)

Energy-LDA = -0.56408591
ATOMS internal
 F   0   0   0            0            0            0  
 O   1   0   0           FO            0            0  
 O   2   1   0           OO           FOO           0  
 F   3   2   1           FO           FOO          FOOF
END

GEOVAR
FO      =  1.571696
OO      =  1.198276
FOO     =  109.645189
FOOF    =   87.734221
END

C_s

HOCN

Energy-LDA = -1.01893698
ATOMS internal
 O   0   0   0            0            0            0  
 C   1   0   0           CO            0            0  
 H   1   2   0           HO           HOC           0  
 N   2   1   3           CN           NCO        180.00
END

GEOVAR
CO      =  1.288089
HO      =  0.987450
CN      =  1.162452
HOC     =  110.902677
NCO     =  176.249791
END

HNCO

Energy-LDA = -1.07148508
ATOMS internal
 N   0   0   0            0            0            0  
 C   1   0   0           CN            0            0  
 H   1   2   0           HN           HNC           0  
 O   2   1   3           OC           OCN        180.00
END

GEOVAR
CN      =  1.206972
HN      =  1.015735
OC      =  1.169489
HNC     =  128.555431
OCN     =  172.563628
END

(HF)₂

Energy-LDA = -0.61496932
ATOMS internal
 H   0   0   0            0            0            0 
 F   1   0   0           HF1           0            0 
 H   2   1   0           FH1          HFH           0 
XX   3   2   1           1.00000       90.000      0.0
 F   3   4   2           HF2          FHF        180.0
END

GEOVAR
HF1     =  0.956610
FH1     =  1.611656
HF2     =  0.960606
HFH     =  102.877418 
FHF     =   80.180962 
END

SOF₂

Energy-LDA = -0.70878703
ATOMS internal
 S   0   0   0            0            0            0 
 O   1   0   0           SO            0            0 
 F   1   2   0           SF           FSO           0 
 F   1   2   3           SF           FSO         FSOF
END

GEOVAR
SO      =  1.468790
SF      =  1.658799
FSO     =  106.616978
FSOF    =   97.892860
END

Tetraatomics

Doo h

Coo v

D3h

C3v

C2v

C2h

C2

Cs

Doo h

HCCH

Coo v

HCNO

HCCF

HCCCl

D3h

CH3+

CO32-

NO3-

C3v

CH3-

NH3

H3O+

NF3

PH3

PF3

H3S+

NCl3

PCl3

C2v

H2CO

HCOO-

F2CO

Cl2CO

C2h

HOOH (trans)

FOOF (trans)

C2

HOOH (gauche)

FOOF (gauche)

Cs

HOCN

HNCO

(HF)2

SOF2

D_{oo h}

C_{oo v}

D_3h

C_3v

C_2v

C_2h

C₂

C_s

D_{oo h}

C_{oo v}

D_3h

CH₃⁺

CO₃^2-

NO₃^-

C_3v

CH₃^-

NH₃

H₃O⁺

NF₃

PH₃

PF₃

H₃S⁺

NCl₃

PCl₃

C_2v

H₂CO

HCOO^-

F₂CO

Cl₂CO

C_2h

C₂

C_s

(HF)₂

SOF₂