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Geometry Comparison

CHF3 (Methane, trifluoro-)


distance is atom 1 (C) to atom 2 (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 1.130
PM3 1.110
PM6 1.109
composite G2 1.075
G3 1.075
G3B3 1.093
G3MP2 1.074
G4 1.097
CBS-Q 1.078

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-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.119 1.066 1.066 1.067 1.074 1.077 1.076 1.075 1.076 1.080 1.077 1.077 1.083 1.077 1.076 1.083 1.077 1.076 1.076 1.077 1.084 1.082 1.077
density functional LSDA                                     1.104 1.103 1.112    
BLYP 1.156 1.098 1.098 1.096 1.102 1.102 1.099 1.097 1.098 1.103 1.096 1.097 1.110 1.096   1.104 1.095   1.096 1.095 1.107 1.103 1.095
B1B95 1.140 1.084 1.084 1.084 1.090 1.090 1.089 1.088 1.088 1.093 1.088 1.088 1.098 1.088   1.094 1.087   1.088 1.087 1.097 1.094 dnf
B3LYP 1.144 1.088 1.088 1.087 1.093 1.094 1.091 1.090 1.090 1.095 1.089 1.090 1.101 1.089 1.088 1.097 1.089 1.088 1.089 1.089 1.099 1.096 1.089
B3LYPultrafine   1.088     1.093 1.094 1.091 1.090   1.095 1.089 1.090 1.101 1.089   1.097 1.089   1.089 1.089 1.099 1.096 1.089
B3PW91 1.143 1.088 1.088 1.086 1.093 1.094 1.092 1.091 1.091 1.096 1.091 1.092 1.101 1.091   1.097 1.091   1.091 1.091 1.100 1.097 1.091
mPW1PW91 1.140 1.086 1.086 1.084 1.091 1.092 1.090 1.089 1.090 1.094 1.090 1.090 1.099 1.090   1.096 1.090   1.090 1.090 1.098 1.095 1.090
M06-2X 1.135 1.084 1.084 1.084 1.091 1.092 1.090 1.088 1.088 1.094 1.089 1.089 1.098 1.088   1.095 1.088   1.088 1.088 1.097 1.094 1.088
PBEPBE 1.153 1.100 1.100 1.097 1.104 1.105 1.101 1.100 1.101 1.106 1.100 1.100 1.111 1.100   1.106 1.099   1.100 1.100 1.109 1.106 1.100
PBEPBEultrafine   1.100     1.104 1.105 1.101 1.100   1.106 1.100 1.100 1.111 1.100   1.106 1.099   1.100 1.100 1.109 1.106 1.100
PBE1PBE 1.140 1.088 1.088 1.086 1.093 1.093 1.092 1.091 1.091 1.096 1.092 1.092 1.101 1.092   1.097 1.091   1.092 1.091 1.100 1.097 1.091
HSEh1PBE 1.140 1.087 1.087 1.086 1.093 1.094 1.092 1.090 1.091 1.096 1.091 1.092 1.100 1.091   1.097 1.091   1.091 1.091 1.100 1.097 1.091
TPSSh 1.145 1.086 1.086 1.085 1.091 1.092 1.090 1.088 1.089 1.094 1.089 1.090 1.099 1.090 1.089 1.095 1.090 1.089 1.090 1.090 1.098 1.095 1.090
wB97X-D 1.141 1.086 1.086 1.085 1.092 1.093 1.091 1.090 1.090 1.095 1.090 1.091 1.099 1.090 1.090 1.096 1.090 1.090 1.090 1.090 1.099 1.096 1.090
B97D3 1.154 1.094 1.094 1.092 1.098 1.099 1.096 1.095 1.096 1.101 1.095 1.096 1.106 1.095 1.095 1.101 1.095 1.094 1.095 1.095 1.104 1.101 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-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.138 1.083 1.083 1.086 1.089 1.086 1.085 1.088 1.088 1.090 1.086 1.086 1.098 1.085 1.084 1.096 1.086 1.085 1.085 1.086 1.098 1.095 1.086
MP2=FULL 1.138 1.083 1.083 1.086 1.088 1.085 1.084 1.087 1.087 1.089 1.085 1.086 1.097 1.080 1.082 1.095 1.082 1.083 1.083 1.084 1.098 1.095 1.084
MP3         1.089   1.084                       1.084 1.085 1.100    
MP3=FULL         1.088   1.083                       1.083 1.084 1.099    
MP4         1.093                 1.087         1.088 1.089 1.103    
MP4=FULL                                     1.087 1.088 1.103    
B2PLYP 1.139 1.084 1.084 1.084 1.089 1.089 1.087 1.087 1.087 1.092 1.087 1.087 1.098 1.086   1.095 1.086   1.086 1.086 1.097 1.093 1.086
B2PLYP=FULL 1.139 1.084 1.084 1.084 1.089 1.089 1.087 1.087 1.087 1.091 1.086 1.087 1.098 1.085   1.094 1.085   1.086 1.086 1.097 1.093 1.085
B2PLYP=FULLultrafine 1.139 1.084 1.084 1.084 1.089 1.089 1.087 1.087 1.087 1.091 1.086 1.087 1.098 1.085   1.094 1.085   1.086 1.086 1.097 1.093 1.085
Configuration interaction CID   1.080 1.080 1.083 1.083     1.082     1.079   1.092 1.078         1.077 1.078 1.092 1.089 1.078
CISD   1.080 1.080 1.083 1.083     1.082     1.079   1.092 1.078         1.078 1.078 1.092 1.089 1.078
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-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.087 1.087 1.090 1.091 1.087 1.086 1.091 1.089 1.091 1.087 1.088 1.100 1.086   1.098 1.086   1.086 1.086 1.101 1.097 1.087
QCISD(T)         1.093     1.092     1.089 1.089 1.102 1.087   1.100 1.089   1.088 1.089 1.103 1.100 1.089
QCISD(T)=FULL         1.093   1.086       1.088   1.101 1.082 1.084 1.099 1.085 1.085 1.086 1.087 1.102 1.099 1.087
Coupled Cluster CCD   1.087 1.087 1.090 1.091 1.086 1.085 1.090 1.089 1.090 1.087 1.087 1.100 1.085   1.098 1.086   1.085 1.086 1.101 1.097 1.086
CCSD         1.091 1.087 1.085 1.090 1.089 1.090 1.087 1.087 1.100 1.085 1.085 1.098 1.086 dnf 1.085 1.086 1.101 1.097 1.086
CCSD=FULL         1.091         1.089 1.086 1.087 1.099 1.080 1.082 1.097 1.083 dnf 1.084 1.085 1.100 1.096 1.085
CCSD(T)         1.093 1.088 1.087 1.092 1.091 1.092 1.089 1.089 1.102 1.087 1.087 1.100 1.088 1.087 1.087 1.088 1.103 1.099 1.089
CCSD(T)=FULL         1.093           1.088 1.088 1.101 1.082 1.084 1.099 1.085 1.085 1.086 1.087 1.102 1.099 1.087
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-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 1.076 1.083 1.075 1.080 1.071 1.071     1.077
density functional BLYP                 1.096
B1B95 1.096 1.102             1.088
B3LYP 1.098 1.102 1.092 1.095 1.091 1.092     1.089
B3LYPultrafine                 1.089
B3PW91                 1.091
mPW1PW91                 1.090
M06-2X                 1.088
PBEPBE                 1.100
PBEPBEultrafine                 1.100
PBE1PBE                 1.092
HSEh1PBE                 1.091
TPSSh                 1.090
wB97X-D 1.094 1.099 1.090 1.094 1.089 1.089     1.090
B97D3                 1.095
Moller Plesset perturbation MP2 1.098 1.098 1.092 1.090 1.092 1.092     1.084
MP2=FULL                 1.082
B2PLYP                 1.086
B2PLYP=FULL                 1.085
B2PLYP=FULLultrafine                 1.085
Configuration interaction CID                 1.077
CISD                 1.077
Quadratic configuration interaction QCISD                 1.085
QCISD(T)                 1.086
QCISD(T)=FULL                 1.084
Coupled Cluster CCD                 1.085
CCSD                 1.085
CCSD=FULL                 1.082
CCSD(T)                 1.086
CCSD(T)=FULL                 1.084
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.