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Geometry Comparison

CH3CH2SH (ethanethiol)


distance is atom 2 (C) to atom 7 (H)

Experimental bond length is 1.091  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.117
PM3 1.105
PM6 1.106
composite G2 1.081
G3 1.081
G3B3 1.094
G3MP2 1.082
G4 1.093
CBS-Q 1.084

Calculated bond length in Å
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.089 1.078 1.081 1.079 1.082 1.083 1.083 1.081 1.082 1.083 1.081 1.081 1.090 1.080 1.080 1.088 1.080 1.080 1.080   1.080 1.087 1.080
ROHF   1.078 1.081 1.079 1.082 1.082 1.082 1.081 1.082   1.080 1.081 1.089 1.080 1.080 1.087 1.080 1.080       1.087 1.080
density functional LSDA 1.106 1.104 1.104 1.103 1.104 1.103 1.103 1.101 1.101 1.102   1.100 1.110 1.099   1.107 1.099   1.099   1.099    
BLYP 1.114 1.098 1.101 1.100 1.102 1.100 1.101 1.098 1.097 1.100 1.095 1.096 1.108 1.095   1.104 1.095   1.095   1.095 1.103 1.095
B1B95 1.102 1.092 1.092 1.090 1.092 1.092 1.091 1.089 1.089 1.090 1.087 1.088 1.098 1.087   1.094 1.087   1.087   1.087 dnf 1.087
B3LYP 1.105 1.091 1.093 1.093 1.094 1.093 1.094 1.091 1.091 1.093 1.089 1.090 1.101 1.089 1.088 1.097 1.088 1.088 1.089   1.089 1.097 1.088
B3LYPultrafine   1.091     1.094 1.093 1.094 1.091   1.093 1.089 1.090 1.101 1.089   1.097 1.088   1.089   1.089 1.097 1.088
B3PW91 1.104 1.093 1.095 1.093 1.095 1.094 1.094 1.092 1.092 1.093 1.090 1.091 1.101 1.090   1.098 1.090   1.090   1.090 1.097 1.090
mPW1PW91 1.102 1.091 1.093 1.091 1.093 1.092 1.093 1.091 1.091 1.092 1.089 1.090 1.099 1.089   1.096 1.089   1.089   1.089 1.096 1.089
M06-2X dnf 1.091 1.093 1.091 1.093 1.092 1.093 1.090 1.090 1.091 1.088 1.089 1.099 1.088   1.095 1.088   1.088   1.088 1.095 1.088
PBEPBE 1.112 1.101 1.103 1.102 1.103 1.102 1.102 1.100 1.100 1.101 1.098 1.099 1.109 1.098   1.105 1.098   1.098   1.098 1.105 1.098
PBEPBEultrafine   1.101     1.103 1.102 1.102 1.100   1.101 1.098 1.099 1.109 1.098   1.105 1.098   1.098   1.098 1.105 1.098
PBE1PBE 1.102 1.095 1.095 1.093 1.094 1.094 1.094 1.092 1.092 1.093 1.091 1.091 1.101 1.090   1.097 1.090   1.090   1.091 1.097 1.090
HSEh1PBE 1.103 1.092 1.094 1.093 1.094 1.094 1.094 1.092 1.092 1.093 1.090 1.091 1.101 1.090   1.097 dnf   1.090   1.090 1.097 1.090
TPSSh 1.106 1.093 1.095 1.092 1.094 1.093 1.094 1.092 1.092 1.093 1.090 1.091 1.101 1.090 1.090 1.097 1.090 1.090 1.090   1.090 1.097 1.090
wB97X-D 1.103 1.091 1.093 1.092 1.094 1.093 1.093 1.091 1.091 1.092 1.089 1.090 1.100 1.088 1.088 1.097 1.088 1.088 1.088   1.088 1.096 1.088
B97D3 1.112 1.096 1.099 1.097 1.099 1.098 1.098 1.096 1.095 1.097 1.094 1.094 1.105 1.093 1.093 1.101 1.093 1.093 1.093   1.093 1.101 1.093
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.108 1.091 1.093 1.095 1.093 1.089 1.090 1.092 1.092 1.090 1.089 1.089 1.103 1.088 1.087 1.100 1.088 1.087 1.087   1.088 1.100 1.088
MP2=FULL 1.108 1.091 1.093 1.095 1.093 1.088 1.088 1.091 1.092 1.088 1.087 1.088 1.102 1.084 1.084 1.099 1.085 1.085 1.083   1.086 1.099 1.085
MP3         1.093   1.088       1.087 1.088 1.102 1.086         1.086   1.086 1.099 dnf
MP3=FULL   1.091 1.093 1.095 1.092 1.086 1.087 1.091 1.091 1.087 1.086 1.087 1.101 1.082   1.098 1.083   1.082   1.085 1.098 1.083
MP4   1.095     1.097       1.095   1.091 1.091 1.106 1.090   1.103 1.091   1.090   1.090 1.103 1.091
MP4=FULL   1.095     1.097       1.095   1.090   1.105 1.086   1.102 1.088   dnf   dnf 1.102 1.087
B2PLYP 1.105 1.089 1.092 1.092 1.092 1.091 1.091 1.090 1.090 1.091 1.088 1.088 1.100 1.087   1.097 1.088   1.087   1.087 1.097 1.087
B2PLYP=FULL 1.105 1.089 1.092 1.092 1.092 1.090 1.091 1.090 1.090 1.090 1.087 1.088 1.100 1.086   1.097 1.087   1.086   1.087 1.096 1.087
B2PLYP=FULLultrafine 1.105 1.089 1.092 1.092 1.092 1.090 1.091 1.090 1.090 1.090 1.088 1.088 1.100 1.086   1.097 1.087   1.086 1.087 1.087 1.096 1.087
Configuration interaction CID   1.089 1.091 1.093 1.089     1.088     1.083   1.097 1.082         1.082   1.082 1.094 dnf
CISD   dnf 1.091 1.093 1.090 dnf   1.088     1.083   1.097 1.082         1.082   1.082 1.094 1.082
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.095 1.097 1.099 1.096 1.090 1.090 1.095 1.094 1.091 1.090 1.090 1.104 1.088   1.102 1.089   1.088   1.088 1.101 dnf
QCISD(T)         1.097     1.096     dnf 1.092 1.106 1.090   1.104 1.091   1.090   1.090 1.103 dnf
QCISD(T)=FULL         1.097   1.091       dnf   1.105 dnf dnf 1.103 1.087 dnf 1.085   dnf 1.102 1.087
Coupled Cluster CCD   1.094 1.096 1.099 1.095 1.089 1.090 1.094 1.093 1.090 1.089 1.089 1.104 1.088   1.101 1.088   1.088   1.088 1.101 dnf
CCSD         1.095 1.089 1.090 1.094 1.094 1.091 1.090 1.090 1.104 1.088 1.087 1.102 1.089 dnf 1.088   1.088 1.101 dnf
CCSD=FULL         1.095         1.089 1.088 1.089 1.103 1.084 dnf 1.101 1.086 dnf 1.083   dnf 1.100 1.085
CCSD(T)         1.097 dnf 1.092 1.096 1.095 dnf 1.091 1.091 1.106 1.090 1.089 1.103 dnf dnf 1.090   1.090 1.103 dnf
CCSD(T)=FULL         1.097           dnf 1.091 1.105 1.085 1.086 1.102 dnf dnf 1.085   dnf 1.102 dnf
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.085 1.088 1.082 1.084 1.079 1.079     1.080
ROHF                 1.080
density functional BLYP                 1.096
B1B95 1.099 1.100             1.087
B3LYP 1.101 1.102 1.095 1.096 1.094 1.094     1.090
B3LYPultrafine                 1.089
B3PW91                 1.090
mPW1PW91                 1.089
M06-2X                 1.088
PBEPBE                 1.098
PBEPBEultrafine                 1.098
PBE1PBE                 1.091
HSEh1PBE                 1.090
TPSSh                 1.091
wB97X-D 1.099 1.099 1.094 1.094 1.092 1.092     1.089
B97D3                 1.094
Moller Plesset perturbation MP2 1.109 1.103 1.100 1.094 1.102 1.102     1.088
MP2=FULL                 1.086
MP3                 1.086
MP3=FULL                 1.084
MP4                 1.090
MP4=FULL                 1.088
B2PLYP                 1.088
B2PLYP=FULL                 1.087
B2PLYP=FULLultrafine                 1.087
Configuration interaction CID                 1.082
CISD                 1.082
Quadratic configuration interaction QCISD                 1.088
QCISD(T)                 1.090
QCISD(T)=FULL                 1.088
Coupled Cluster CCD                 1.088
CCSD                 1.088
CCSD=FULL                 1.086
CCSD(T)                 1.090
CCSD(T)=FULL                 1.088
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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