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Geometry Comparison

CH2 (Methylene)


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

Experimental bond length is 1.107  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.103
PM3 1.092
composite G2 1.097
G3 1.097
G3B3 1.119
G3MP2 1.071
G4 1.114
CBS-Q 1.101

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-pCVDZ cc-pCVTZ daug-cc-pVTZ
hartree fock HF 1.122 1.102 1.102 1.101 1.097 1.099 1.096 1.097 1.099 1.099 1.070 1.096 1.107 1.096 1.095 1.105 1.095 1.094 1.106 1.095 1.095
ROHF   1.056 1.056 1.057 1.056 1.056 1.057 1.056 1.056     1.055 1.065 1.054 1.054 1.063 1.054 1.054      
density functional LSDA 1.160 1.146 1.146 1.144 1.133 1.132 1.129 1.128 1.128 1.131   1.126 1.139 1.124   1.134 1.123        
BLYP 1.169 1.143 1.143 1.142 1.081 1.131 1.127 1.126 1.125 1.129   1.122 1.139 1.120   1.081 1.072        
B1B95 1.151 1.127 1.127 1.125 1.117 1.117 1.114 1.114 1.114 1.116   1.111 1.125 1.110 1.109 1.120 1.109 1.108      
B3LYP 1.154 1.128 1.128 1.128 1.119 1.119 1.116 1.115 1.115 1.118 1.078 1.112 1.127 1.110 1.109 1.121 1.109 1.108 1.127 1.110  
B3LYPultrafine   1.069     1.119 1.069 1.070 1.068       1.112 1.127 1.110   1.121 1.108        
B3PW91 1.154 1.130 1.130 1.128 1.119 1.119 1.116 1.116 1.116 1.119   1.114 1.127 1.113   1.076 1.067        
mPW1PW91 1.150 1.127 1.127 1.124 1.117 1.117 1.113 1.113 1.114 1.116   1.112 1.124 1.111   1.120 1.110        
M06-2X 1.143 1.122 1.122 1.120 1.114 1.114 1.111 1.110 1.110 1.113 1.106 1.108 1.121 1.107   1.116 1.106        
PBEPBE 1.167 1.145 1.145 1.143 1.133 1.132 1.128 1.128 1.128 1.131 1.085 1.125 1.139 1.124 1.122 1.133 1.122 1.122      
PBEPBEultrafine   1.077     1.133 1.076 1.078 1.076       1.125 1.139 1.124   1.133 1.122        
PBE1PBE 1.150 1.128 1.128 1.126 1.118 1.118 1.115 1.115 1.116 1.118   1.114 1.126 1.113   1.122 1.111        
HSEh1PBE 1.151 1.128 1.128 1.126 1.118 1.118 1.115 1.115 1.115 1.118   1.113 1.126 1.112   1.122 1.111        
TPSSh   1.132 1.132 1.128 1.091 1.120 1.117 1.117   1.090   1.116 1.129 1.114   1.124 1.113        
wB97X-D     1.094   1.090   1.091   1.090     1.089 1.091 1.087     1.087        
B97D3   1.142     1.129   1.125   1.125   1.119 1.122   1.120     1.119       1.119
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-pCVDZ cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.144 1.118 1.118 1.120 1.086 1.106 1.104 1.087 1.110 1.108   1.105 1.122 1.104 1.102 1.119 1.104 1.103 1.121 1.104  
MP2=FULL 1.144 1.118 1.118 1.120 1.109 1.105 1.103 1.107 1.110 1.106   1.104 1.121 1.099 1.099 1.118 1.101 1.100 1.120 1.103  
ROMP2 1.074 1.067 1.067 1.070 1.065 1.061 1.063 1.065 1.065 1.062   1.062 1.077 1.062   1.076          
MP3         1.114   1.084         1.108 1.126 1.107              
MP3=FULL         1.088   1.105         1.107 1.125 1.101              
MP4   1.128     1.118     1.082 1.117     1.111 1.129 1.111   1.127 1.111        
MP4=FULL   1.128     1.117       1.117       1.128 1.105   1.126 1.104        
B2PLYP 1.077 1.068 1.068 1.069 1.113 1.065 1.067 1.066 1.066 1.064   1.064 1.076 1.063   1.075 1.064        
B2PLYP=FULL 1.077 1.067 1.067 1.069 1.067 1.065 1.067 1.066 1.066 1.064   1.064 1.076 1.062   1.074 1.063        
B2PLYP=FULLultrafine 1.077 1.067 1.067 1.069 1.113 1.065 1.067 1.066 1.066 1.064   1.064 1.123 1.105   1.074 1.104        
Configuration interaction CID   1.125 1.125 1.126 1.114     1.112           1.075              
CISD   1.126 1.126 1.127 1.115     1.113           1.076              
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-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.128 1.128 1.130 1.117 1.111 1.109 1.116 1.116 1.113   1.110 1.128 1.109   1.126 1.109        
QCISD(T)         1.118 1.078 1.079 1.073       1.111 1.129 1.111   1.127 1.111        
QCISD(T)=FULL         1.072   1.068           1.083 1.064 1.064 1.082 1.064 1.065      
QCISD(TQ)         1.073   1.069           1.084 1.068 1.067 1.083 1.069 dnf      
QCISD(TQ)=FULL         1.072   1.068           1.083 1.064 1.065 1.083 1.064 1.065      
Coupled Cluster CCD   1.127 1.127 1.129 1.116 1.110 1.107 1.114 1.115 1.111   1.109 1.127 1.108   1.125 1.108   1.126 1.108  
CCSD         1.117 1.077 1.078 1.083   1.066   1.110 1.128 1.109 1.107 1.126 1.109 1.107      
CCSD=FULL         1.117         1.065   1.109 1.127 1.103 1.104 1.124 1.103 1.104      
CCSD(T)         1.118 1.067 1.079 1.073       1.111 1.129 1.110 1.109 1.127 1.111 1.109 1.129 1.110  
CCSD(T)=FULL         1.158             1.110 1.128 1.104 1.105 1.126 1.104 dnf 1.128 1.109  
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-pCVDZ cc-pCVTZ 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 1.110 1.104 1.110 1.100 1.104 1.104     1.077
density functional B1B95 1.094 1.093              
B3LYP 1.137 1.127 1.135 1.121 1.129 1.130     1.087
PBEPBE                 1.096
Moller Plesset perturbation MP2 1.134 1.120 1.130 1.111 1.126 1.126     1.083
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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