Triatomics

D_{oo h}

N₃^-
CO₂
NO₂⁺
CS₂
C_{oo v}
HC₂^-
HCN
OCN^-
N₂O
FCN
COS
ClCN
C_2v
NH₂^-
H₂O
NO₂^-
O₃
PH₂^-
H₂S
SO₂
C_s
HO₂^-
FNO
ClNO
ClNS

D_{oo h}

N₃^-

Energy-LDA = -0.94178329
ATOMS internal
 N   0   0   0            0            0            0
 N   1   0   0           NN            0            0
 N   1   2   0           NN           180.0         0
END

GEOVAR
NN      =  1.185761
END

CO₂

Energy-LDA = -0.90204788
ATOMS internal
 C   0   0   0            0            0            0
 O   1   0   0           CO            0            0
 O   1   2   0           CO           180.0         0
END

GEOVAR
CO      =  1.163448
END

NO₂⁺

Energy-LDA = -0.36242017
ATOMS internal
 N   0   0   0            0            0            0
 O   1   0   0           NO            0            0
 O   1   2   0           NO           180.0         0
END

GEOVAR
NO      =  1.116691
END

CS₂

Energy-LDA = -0.61831031
ATOMS internal
 C   0   0   0            0            0            0
 S   1   0   0           CS            0            0
 S   1   2   0           CS           180.0         0
END

GEOVAR
CS      =  1.566856
END

C_{oo v}

HC₂^-

Energy-LDA = -0.72741395
ATOMS internal
 C   0   0   0            0            0            0
 C   1   0   0           CC            0            0
 H   1   2   0           CH           180.0         0
END

GEOVAR
CC      =  1.245684
CH      =  1.079905
END

HCN

Energy-LDA = -0.75563686
ATOMS internal
 C   0   0   0            0            0            0
 H   1   0   0           CH            0            0
 N   1   2   0           CN           180.0         0
END

GEOVAR
CH      =  1.079403
CN      =  1.153530
END

OCN^-

Energy-LDA = -0.97043545
ATOMS internal
 C   0   0   0            0            0            0
 O   1   0   0           CO            0            0
 N   1   2   0           CN           180.0         0
END

GEOVAR
CO      =  1.228856
CN      =  1.197399
END

N₂O

Energy-LDA = -0.84084066
ATOMS internal
 N   0   0   0            0            0            0
 N   1   0   0           NN            0            0
 O   1   2   0           NO           180.0         0
END

GEOVAR
NN      =  1.129778
NO      =  1.181097
END

FCN

Energy-LDA = -0.75749671
ATOMS internal
 C   0   0   0            0            0            0
 F   1   0   0           CF            0            0
 N   1   2   0           CN           180.0         0
END

GEOVAR
CF      =  1.261780
CN      =  1.159198
END

COS

Energy-LDA = -0.75920819
ATOMS internal
 C   0   0   0            0            0            0
 O   1   0   0           CO            0            0
 S   1   2   0           CS           180.0         0
END

GEOVAR
CO      =  1.163322
CS      =  1.570021
END

ClCN

Energy-LDA = -0.69284555
ATOMS internal
 C   0   0   0            0            0            0
 Cl  1   0   0           CCl           0            0
 N   1   2   0           CN           180.0         0
END

GEOVAR
CCl     =  1.632728
CN      =  1.162586
END

C_2v

NH₂^-

Energy-LDA = -0.52204724
ATOMS internal
 N   0   0   0            0            0            0
 H   1   0   0           NH            0            0
 H   1   2   0           NH           HNH           0
END

GEOVAR
NH      =  1.046693
HNH     =   98.6336
END

H₂O



Energy-LDA = -0.53992938
ATOMS internal
 O   0   0   0            0            0            0
 H   1   0   0           OH            0            0
 H   1   2   0           OH           HOH           0
END

GEOVAR
OH      =  0.979551
HOH     =  104.5271
END



ADF98
Energy-PW91 = -0.51908341
GEOVAR
OH      =  0.979060
HOH     =  103.692888
END


ADF98
Energy-BeckeX + PW91c = -0.51295898
GEOVAR
OH      =  0.979360
HOH     =  103.636203
END

NO₂^-

Energy-LDA = -0.79204129
ATOMS internal
 N   0   0   0            0            0            0
 O   1   0   0           NO            0            0
 O   1   2   0           NO           ONO           0
END

GEOVAR
NO      =  1.271158
ONO     =  115.0102
END

O₃

Energy-LDA = -0.53647390
ATOMS internal
 O   0   0   0            0            0            0
 O   1   0   0           OO            0            0
 O   1   2   0           OO           OOO           0
END

GEOVAR
OO      =  1.265684
OOO     =  117.3341
END

PH₂^-

Energy-LDA = -0.44148537
ATOMS internal
 P   0   0   0            0            0            0
 H   1   0   0           PH            0            0
 H   1   2   0           PH           HPH           0
END

GEOVAR
PH      =  1.459858
HPH     =   90.2640
END

H₂S

Energy-LDA = -0.41532847
ATOMS internal
 S   0   0   0            0            0            0
 H   1   0   0           SH            0            0
 H   1   2   0           SH           HSH           0
END

GEOVAR
SH      =  1.365101
HSH     =   91.1433
END

SO₂

Energy-LDA = -0.62652513
ATOMS internal
 S   0   0   0            0            0            0
 O   1   0   0           SO            0            0
 O   1   2   0           SO           OSO           0
END

GEOVAR
SO      =  1.489848
OSO     =  118.7194
END

C_s

HO₂^-

Energy-LDA = -0.53313647
ATOMS internal
 O   0   0   0            0            0            0
 O   1   0   0           OO            0            0
 H   1   2   0           OH           HOO           0
END

GEOVAR
OO      =  1.542398
OH      =  0.974858
HOO     =   95.0663
END

FNO

Energy-LDA = -0.64527469
ATOMS internal
 N   0   0   0            0            0            0
 O   1   0   0           ON            0            0
 F   1   2   0           FN           FNO           0
END

GEOVAR
ON      =  1.137225
FN      =  1.510346
FNO     =  110.0885
END

ClNO

Energy-LDA = -0.58384228
ATOMS internal
 N   0   0   0            0            0            0
 O   1   0   0           ON            0            0
 Cl  1   2   0           ClN          ClNO          0
END

GEOVAR
ON      =  1.140038
ClN     =  1.982398
ClNO    =  113.5497
END

ClNS

Energy-LDA = -0.45286283
ATOMS internal
 N   0   0   0            0            0            0
 S   1   0   0           SN            0            0
 Cl  1   2   0           ClN          ClNS          0
END

GEOVAR
SN      =  1.559491
ClN     =  1.886140
ClNS    =  116.2009
END

Triatomics

Doo h

Coo v

C2v

Cs

Doo h

N3-

CO2

NO2+

CS2

Coo v

HC2-

HCN

OCN-

N2O

FCN

COS

ClCN

C2v

NH2-

H2O

NO2-

O3

PH2-

H2S

SO2

Cs

HO2-

FNO

ClNO

ClNS

D_{oo h}

C_{oo v}

C_2v

C_s

D_{oo h}

N₃^-

CO₂

NO₂⁺

CS₂

C_{oo v}

HC₂^-

OCN^-

N₂O

C_2v

NH₂^-

H₂O

NO₂^-

O₃

PH₂^-

H₂S

SO₂

C_s

HO₂^-