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Geometry Comparison

CH3CH2SH (ethanethiol)


distance is atom 1 (C) to atom 5 (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 1.118
PM3 1.099
PM6 1.097
composite G2 1.084
G3 1.084
G3B3 1.096
G3MP2 1.084
G4 1.094
CBS-Q 1.087

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 1.086 1.084 1.084 1.084 1.085 1.085 1.085 1.085 1.086 1.086 1.084 1.084 1.092 1.084 1.083 1.091 1.083 1.083 1.083   1.083 1.090 1.083
ROHF   1.083 1.083 1.083 1.084 1.085 1.085 1.084 1.085   1.083 1.084 1.092 1.083 1.082 1.090 1.083 1.083       1.090 1.083
density functional LSDA 1.101 1.105 1.105 1.105 1.104 1.103 1.104 1.102 1.102 1.103   1.101 1.111 1.100   1.108 1.100   1.100   1.100    
BLYP 1.109 1.102 1.103 1.104 1.103 1.102 1.102 1.100 1.100 1.101 1.097 1.098 1.110 1.097   1.106 1.097   1.097   1.097 1.105 1.097
B1B95 1.098 1.093 1.093 1.093 1.093 1.093 1.092 1.091 1.091 1.092 1.088 1.089 1.099 1.088   1.096 1.088   1.088   1.088 dnf 1.088
B3LYP 1.101 1.095 1.095 1.096 1.096 1.095 1.095 1.093 1.093 1.094 1.091 1.092 1.102 1.091 1.090 1.099 1.091 1.090 1.090   1.091 1.098 1.090
B3LYPultrafine   1.095     1.096 1.095 1.095 1.093   1.094 1.091 1.092 1.102 1.091   1.099 1.091   1.090   1.091 1.098 1.090
B3PW91 1.100 1.096 1.096 1.096 1.096 1.095 1.095 1.094 1.094 1.095 1.091 1.093 1.102 1.092   1.099 1.091   1.091   1.091 1.098 1.091
mPW1PW91 1.098 1.095 1.095 1.094 1.094 1.093 1.094 1.092 1.092 1.093 1.090 1.091 1.100 1.090   1.097 1.090   1.090   1.090 1.097 1.090
M06-2X dnf 1.095 1.095 1.094 1.095 1.094 1.094 1.092 1.092 1.093 1.090 1.091 1.100 1.090   1.097 1.090   1.090   1.090 1.097 1.090
PBEPBE 1.107 1.104 1.104 1.104 1.104 1.102 1.103 1.101 1.101 1.102 1.099 1.100 1.109 1.099   1.106 1.099   1.099   1.099 1.106 1.099
PBEPBEultrafine   1.104     1.104 1.102 1.103 1.101   1.102 1.099 1.100 1.109 1.099   1.106 1.099   1.099   1.099 1.106 1.099
PBE1PBE 1.098 1.096 1.096 1.096 1.096 1.096 1.095 1.094 1.094 1.094 1.092 1.093 1.101 1.092   1.099 1.092   1.092   1.092 1.098 1.092
HSEh1PBE 1.098 1.096 1.096 1.096 1.095 1.095 1.095 1.094 1.094 1.094 1.091 1.092 1.101 1.091   1.099 dnf   1.091   1.091 1.098 1.091
TPSSh 1.102 1.097 1.097 1.096 1.096 1.095 1.095 1.094 1.094 1.095 1.092 1.093 1.102 1.092 1.091 1.099 1.092 1.091 1.092   1.092 1.099 1.092
wB97X-D 1.099 1.095 1.095 1.095 1.095 1.094 1.095 1.093 1.093 1.094 1.091 1.092 1.101 1.090 1.090 1.099 1.090 1.090 1.090   1.090 1.098 1.090
B97D3 1.107 1.100 1.100 1.100 1.100 1.099 1.099 1.097 1.097 1.098 1.095 1.096 1.106 1.095 1.094 1.102 1.095 1.094 1.095   1.095 1.102 1.095
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 1.104 1.095 1.095 1.099 1.094 1.089 1.090 1.093 1.094 1.091 1.089 1.090 1.103 1.089 1.088 1.101 1.090 1.088 1.088   1.089 1.101 1.090
MP2=FULL 1.104 1.095 1.095 1.099 1.093 1.088 1.089 1.092 1.093 1.089 1.088 1.090 1.102 1.085 1.085 1.100 1.087 1.086 1.085   1.087 1.100 1.087
MP3         1.094   1.090       1.089 1.090 1.104 1.089         1.088   1.089 1.101 dnf
MP3=FULL   1.095 1.095 1.099 1.094 1.087 1.089 1.093 1.093 1.088 1.088 1.089 1.103 1.085   1.101 1.087   1.085   1.087 1.100 1.087
MP4   1.099     1.098       1.097   1.092 1.093 1.106 1.091   1.105 1.093   1.092   1.092 1.104 1.092
MP4=FULL   1.099     1.098       1.097   1.091   1.105 1.088   1.104 1.090   dnf   dnf 1.103 1.090
B2PLYP 1.101 1.094 1.094 1.095 1.094 1.092 1.092 1.092 1.092 1.092 1.089 1.090 1.101 1.089   1.099 1.089   1.089   1.089 1.098 1.089
B2PLYP=FULL 1.100 1.094 1.094 1.095 1.094 1.091 1.092 1.092 1.092 1.092 1.089 1.090 1.101 1.088   1.098 1.089   1.088   1.089 1.098 1.089
B2PLYP=FULLultrafine 1.101 1.093 1.094 1.095 1.094 1.091 1.092 1.092 1.092 1.092 1.089 1.090 1.101 1.088   1.098 1.089   1.088 1.089 1.089 1.098 1.089
Configuration interaction CID   1.094 1.093 1.097 1.091     1.090     1.085   1.099 1.084         1.084   1.084 1.096 dnf
CISD   dnf 1.094 1.097 1.091 dnf   1.090     1.085   1.099 1.084         1.084   1.084 1.096 1.085
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   1.099 1.099 1.103 1.097 1.091 1.092 1.096 1.096 1.093 1.091 1.092 1.106 1.091   1.104 1.091   1.090   1.090 1.103 dnf
QCISD(T)         1.098     1.098     dnf 1.094 1.107 1.092   1.106 1.093   1.092   1.092 1.105 dnf
QCISD(T)=FULL         1.098   1.092       dnf   1.106 dnf dnf 1.105 1.090 dnf 1.088   dnf 1.104 1.090
Coupled Cluster CCD   1.099 1.099 1.103 1.096 1.090 1.091 1.096 1.095 1.092 1.091 1.092 1.105 1.090   1.103 1.091   1.090   1.090 1.103 dnf
CCSD         1.097 1.091 1.091 1.096 1.096 1.093 1.091 1.092 1.105 1.090 1.089 1.104 1.091 dnf 1.090   1.090 1.103 dnf
CCSD=FULL         1.096         1.090 1.089 1.091 1.104 1.087 dnf 1.103 1.089 dnf 1.086   dnf 1.102 1.088
CCSD(T)         1.098 dnf 1.093 1.098 1.097 dnf 1.093 1.094 1.107 1.092 1.091 1.105 dnf dnf 1.092   1.092 1.105 dnf
CCSD(T)=FULL         1.098           dnf 1.093 1.106 1.088 1.088 1.105 dnf dnf 1.088   dnf 1.104 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 1.090 1.092 1.086 1.087 1.084 1.084     1.083
ROHF                 1.083
density functional BLYP                 1.097
B1B95 1.100 1.102             1.088
B3LYP 1.105 1.104 1.098 1.098 1.098 1.098     1.091
B3LYPultrafine                 1.091
B3PW91                 1.092
mPW1PW91                 1.090
M06-2X                 1.090
PBEPBE                 1.099
PBEPBEultrafine                 1.099
PBE1PBE                 1.092
HSEh1PBE                 1.092
TPSSh                 1.092
wB97X-D 1.103 1.103 1.097 1.097 1.096 1.096     1.091
B97D3                 1.095
Moller Plesset perturbation MP2 1.112 1.105 1.103 1.095 1.105 1.105     1.089
MP2=FULL                 1.087
MP3                 1.088
MP3=FULL                 1.086
MP4                 1.091
MP4=FULL                 1.089
B2PLYP                 1.089
B2PLYP=FULL                 1.089
B2PLYP=FULLultrafine                 1.089
Configuration interaction CID                 1.084
CISD                 1.084
Quadratic configuration interaction QCISD                 1.090
QCISD(T)                 1.092
QCISD(T)=FULL                 1.089
Coupled Cluster CCD                 1.090
CCSD                 1.090
CCSD=FULL                 1.088
CCSD(T)                 1.092
CCSD(T)=FULL                 1.090
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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