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IV.D.1. (XII.C.1.)

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
PM6 1.087
composite G2 1.097
G3 1.097
G3B3 1.119
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
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
ROHF   1.071 1.071 1.070 1.071 1.072 1.072 1.072 1.072     1.071 1.081 1.070 1.069 1.079 1.070 1.069    
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      
SVWN   1.146     1.133 1.132 1.129 1.128 1.128 1.131     1.139 1.124   1.134 1.123      
BLYP 1.169 1.143 1.143 1.142 1.132 1.131 1.127 1.126 1.125 1.129   1.122 1.139 1.120   1.094        
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   1.082     1.119 1.082 1.082 1.081       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   1.088        
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   1.108 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   1.090     1.133 1.089 1.089 1.088       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       1.116 1.129 1.114   1.124 1.113      
Moller Plesset perturbation MP2 1.144 1.118 1.118 1.120 1.109 1.106 1.104 1.108 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 1.099 1.100 1.120 1.103
ROMP2 1.094 1.080 1.080 1.082 1.077 1.074 1.074 1.078 1.078 1.076   1.075 1.090 1.074   1.088        
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 1.095 1.079 1.079 1.081 1.113 1.078 1.078 1.078 1.078 1.078   1.076 1.089 1.063   1.087 1.075      
B2PLYP=FULL 1.095 1.079 1.079 1.081 1.079 1.077 1.078 1.078 1.078 1.077   1.076 1.089 1.074   1.087 1.074      
B2PLYP=FULLultrafine         1.113                              
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            
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 1.084       1.111 1.129 1.111   1.127 1.111      
QCISD(T)=FULL         1.083   1.078           1.095 1.073 1.074 1.093 1.074 1.075    
QCISD(TQ)         1.084   1.079           1.096 1.079 1.077 1.095 1.079 1.078    
QCISD(TQ)=FULL         1.083   1.078           1.095 1.073 1.075 1.094 1.074 1.075    
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       1.110 1.128 1.109 1.107 1.126 1.109 1.107    
CCSD=FULL         1.117             1.109 1.127 1.103 1.104 1.124 1.103 1.104    
CCSD(T)         1.118 1.078 1.079 1.084       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 1.106 1.128 1.109

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.110 1.104 1.110 1.100 1.104 1.104
density functional B1B95 1.094 1.093        
B3LYP 1.137 1.127 1.135 1.121 1.129 1.130
Moller Plesset perturbation MP2 1.134 1.120 1.130 1.111 1.126 1.126
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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