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Geometry Comparison

CH2F2 (Methane, difluoro-)


distance is atom 1 (C) to atom 2 (H)

Experimental bond length is 1.084  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.127
PM3 1.098
PM6 1.106
composite G2 1.078
G3 1.078
G3B3 1.096
G3MP2 1.078
G4 1.098
CBS-Q 1.082

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 cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.109 1.073 1.073 1.071 1.078 1.080 1.079 1.078 1.080 1.082 1.079 1.080 1.086 1.079 1.079 1.085 1.079 1.079 1.079 1.079 1.079 1.087 1.085 1.079
density functional LSDA                                     1.104 1.104 1.103 1.113    
BLYP 1.144 1.104 1.104 1.100 1.105 1.105 1.101 1.100 1.100 1.106 1.097 1.098 1.113 1.097   1.105 1.096   1.098 1.098 1.096 1.109 1.105 1.096
B1B95 1.128 1.090 1.090 1.087 1.093 1.093 1.091 1.090 1.091 1.095 1.089 1.090 1.100 1.089   1.096 1.089   1.089 1.089 1.089 1.098 1.095 1.089
B3LYP 1.132 1.094 1.094 1.090 1.096 1.096 1.093 1.092 1.093 1.098 1.090 1.091 1.104 1.091 1.090 1.098 1.090 1.089 1.091 1.091 1.090 1.101 1.098 1.090
B3LYPultrafine   1.094     1.096 1.096 1.093 1.092   1.098 1.090 1.091 1.104 1.091   1.098 1.090   1.091 1.091 1.090 1.101 1.098 1.090
B3PW91 1.131 1.094 1.094 1.090 1.096 1.096 1.094 1.093 1.094 1.098 1.092 1.093 1.103 1.093   1.099 1.092   1.093 1.093 1.092 1.102 1.098 1.092
mPW1PW91 1.129 1.092 1.092 1.088 1.094 1.095 1.092 1.091 1.092 1.096 1.091 1.092 1.101 1.091   1.097 1.091   1.091 1.091 1.091 1.100 1.097 1.091
M06-2X 1.124 1.089 1.089 1.088 1.093 1.094 1.092 1.090 1.091 1.095 1.090 1.090 1.100 1.089   1.096 1.089   1.089 1.089 1.089 1.099 1.095 1.089
PBEPBE 1.142 1.106 1.106 1.101 1.107 1.107 1.103 1.102 1.103 1.108 1.100 1.102 1.114 1.101   1.107 1.100   1.102 1.102 1.101 1.111 1.107 1.100
PBEPBEultrafine   1.106     1.107 1.107 1.103 1.102   1.108 1.100 1.102 1.114 1.101   1.107 1.100   1.102 1.102 1.101 1.111 1.107 1.100
PBE1PBE 1.129 1.093 1.093 1.090 1.096 1.096 1.094 1.093 1.094 1.098 1.093 1.093 1.103 1.093   1.099 1.092   1.093 1.093 1.092 1.101 1.098 1.092
HSEh1PBE 1.129 1.093 1.093 1.089 1.096 1.096 1.093 1.093 1.093 1.098 1.092 1.093 1.103 1.093   1.098 1.092   1.092 1.092 1.092 1.101 1.098 1.092
TPSSh 1.134 1.093 1.093 1.089 1.094 1.095 1.092 1.091 1.092 1.096 1.091 1.092 1.102 1.092 1.090 1.097 1.091 1.090 1.092 1.092 1.091 1.100 1.097 1.091
wB97X-D 1.130 1.091 1.091 1.088 1.094 1.095 1.092 1.092 1.093 1.097 1.091 1.092 1.102 1.091 1.091 1.098 1.091 1.091 1.091 1.091 1.091 1.100 1.097 1.091
B97D3 1.143 1.100 1.100 1.096 1.102 1.102 1.098 1.098 1.098 1.103 1.096 1.097 1.109 1.097 1.096 1.103 1.096 1.096 1.097 1.097 1.096 1.106 1.103 1.096
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 cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.128 1.089 1.089 1.089 1.091 1.088 1.086 1.090 1.091 1.092 1.087 1.088 1.101 1.087 1.085 1.098 1.087 1.086 1.086 1.086 1.087 1.101 1.097 1.087
MP2=FULL 1.128 1.089 1.089 1.089 1.091 1.087 1.085 1.089 1.090 1.090 1.086 1.087 1.100 1.083 1.083 1.097 1.084 1.084 1.083 1.085 1.086 1.100 1.096 1.085
MP3         1.092   1.089                       1.087 1.086 1.087 1.102    
MP3=FULL         1.093   1.087                       1.082 1.085 1.086 1.102    
MP4         1.095                           1.090 1.090 1.090 1.106    
MP4=FULL                                     1.086 1.089 1.089 1.105    
B2PLYP 1.128 1.090 1.090 1.088 1.092 1.092 1.089 1.090 1.090 1.094 1.088 1.088 1.101 1.088   1.096 1.087   1.088 1.088 1.087 1.099 1.096 1.087
B2PLYP=FULL 1.128 1.090 1.090 1.088 1.092 1.091 1.089 1.089 1.090 1.093 1.087 1.088 1.101 1.087   1.096 1.086   1.087 1.087 1.087 1.099 1.095 1.087
B2PLYP=FULLultrafine 1.128 1.090 1.090 1.088 1.092 1.091 1.089 1.089 1.090 1.093 1.087 1.088 1.101 1.087   1.096 1.086   1.087 1.087 1.087 1.099 1.095 1.087
Configuration interaction CID   1.088 1.088 1.087 1.087     1.086     1.082   1.096 1.081         1.081 1.081 1.081 1.096 1.093 1.081
CISD   1.088 1.088 1.087 1.087     1.086     1.082   1.096 1.081         1.081 1.081 1.081 1.096 1.093 1.081
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 cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.094 1.094 1.094 1.096 1.089 1.087 1.093 1.093 1.093 1.089 1.090 1.104 1.088   1.100 1.089   1.088 1.088 1.088 1.104 1.100 1.089
QCISD(T)         1.095     1.095     1.091 1.091 1.105 1.090   1.102 1.090   1.090 1.090 1.090 1.106 1.101 1.091
QCISD(T)=FULL         1.096   1.088       1.089   1.104 1.085 1.086 1.101 1.087 1.087 1.085 1.088 1.089 1.105 1.101 1.088
Coupled Cluster CCD   1.093 1.093 1.094 1.096 1.089 1.087 1.093 1.092 1.092 1.088 1.089 1.103 1.088   1.100 1.088   1.088 1.088 1.088 1.104 1.100 1.088
CCSD         1.094 1.089 1.087 1.093 1.093 1.093 1.089 1.089 1.103 1.088 1.087 1.100 1.088 1.087 1.088 1.088 1.088 1.104 1.100 1.088
CCSD=FULL         1.093         1.091 1.087 1.089 1.102 1.084 1.084 1.099 1.085 1.085 1.084 1.087 1.087 1.103 1.099 1.086
CCSD(T)         1.095 1.090 1.089 1.095 1.094 1.094 1.090 1.091 1.105 1.090 1.089 1.102 1.090 1.089 1.090 1.089 1.090 1.106 1.101 1.090
CCSD(T)=FULL         1.095           1.089 1.090 1.104 1.085 1.086 1.101 1.087 1.087 1.085 1.088 1.089 1.105 1.100 1.088
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 cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ 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 1.079 1.086 1.078 1.082 1.074 1.074     1.079
density functional BLYP                 1.097
B1B95 1.098 1.103             1.089
B3LYP 1.099 1.103 1.093 1.097 1.094 1.094     1.090
B3LYPultrafine                 1.090
B3PW91                 1.092
mPW1PW91                 1.091
M06-2X                 1.090
PBEPBE                 1.101
PBEPBEultrafine                 1.101
PBE1PBE                 1.093
HSEh1PBE                 1.092
TPSSh                 1.091
wB97X-D 1.095 1.100 1.091 1.095 1.091 1.091     1.091
B97D3                 1.096
Moller Plesset perturbation MP2 1.100 1.100 1.094 1.092 1.094 1.094     1.086
MP2=FULL                 1.084
B2PLYP                 1.087
B2PLYP=FULL                 1.087
B2PLYP=FULLultrafine                 1.087
Configuration interaction CID                 1.080
CISD                 1.080
Quadratic configuration interaction QCISD                 1.087
QCISD(T)                 1.089
QCISD(T)=FULL                 1.087
Coupled Cluster CCD                 1.087
CCSD                 1.087
CCSD=FULL                 1.085
CCSD(T)                 1.089
CCSD(T)=FULL                 1.087
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.