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Geometry Comparison

CH2NN (diazomethane)


distance is atom 2 (N) to atom 3 (N)

Experimental bond length is 1.139  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.139
PM3 1.137
PM6 1.135
composite G2 1.116
G3 1.116
G3B3 1.141
G4 1.134
CBS-Q 1.113

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 aug-cc-pVDZ aug-cc-pVTZ cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF 1.190 1.131 1.131 1.136 1.116 1.116 1.115 1.108 1.107 1.108 1.102 1.104 1.112 1.102 1.113   1.112 1.101   1.102
density functional BLYP 1.241 1.176 1.176 1.178 1.190 1.161 1.160 1.152 1.151 1.154       1.146            
B1B95 1.217 1.156 1.156 1.158 1.142 1.142 1.141 1.134 1.133 1.135 1.129   1.139 1.129 1.140 1.175        
B3LYP     1.159 1.163 1.146 1.146 1.145 1.137 1.137 1.139   1.134 1.143 1.132 1.144 1.177        
B3LYPultrafine         1.146   1.145             1.132   1.129        
B3PW91 1.219 1.159 1.159 1.161 1.144 1.144 1.143 1.136 1.135 1.137     1.142 1.131            
mPW1PW91 1.215 1.156 1.156 1.158 1.141 1.141 1.140 1.133 1.132 1.134     1.138 1.128            
M06-2X     1.155   1.137           1.124                  
PBEPBE 1.234 1.174 1.174 1.175 1.158 1.157 1.157 1.150 1.149 1.152     1.155 1.145            
PBEPBEultrafine         1.158                              
PBE1PBE         1.141                              
HSEh1PBE   1.156     1.141   1.141             1.129            
TPSSh         1.182   1.182     1.180       1.178            
wB97X-D     1.188   1.179   1.179   1.176     1.176 1.179 1.175   1.176        
B97D3   1.170     1.154   1.153   1.145   1.141 1.143   1.141   1.141       1.141
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 aug-cc-pVDZ aug-cc-pVTZ cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.208 1.160 1.160 1.164 1.174 1.150 1.150 1.172 1.141 1.141   1.138 1.149 1.137 1.151 1.171 1.148 1.135    
MP2=FULL 1.208 1.160 1.160 1.164 1.174 1.150 1.149 1.141 1.140 1.139     1.148 1.168     1.147 1.134    
MP3         1.141   1.173                          
MP3=FULL         1.175   1.173                          
MP4 1.225 1.178     1.161       1.152 1.150                    
B2PLYP         1.151                 1.176   1.138        
B2PLYP=FULLultrafine         1.151               1.149 1.136   1.137     1.136  
Configuration interaction CID   1.148     1.135         1.123                    
CISD   1.154     1.138         1.126                    
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 aug-cc-pVDZ aug-cc-pVTZ cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 1.236 1.174   1.179 1.154 1.154 1.153 1.144 1.143 1.142     1.151 1.136            
QCISD(T)         1.161       1.150                      
Coupled Cluster CCD 1.208 1.155   1.161 1.177 1.143 1.143 1.133 1.133 1.132     1.140 1.127            
CCSD         1.152       1.140                      
CCSD(T)         1.160       1.149       1.156 1.143 1.159 1.144 1.156 1.141    
CCSD(T)=FULL         1.159               1.156       1.155 1.139    
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 aug-cc-pVDZ aug-cc-pVTZ cc-pCVDZ cc-pCVTZ aug-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 1.166 1.142 1.155 1.119 1.146 1.145     1.174
density functional B1B95 1.188 1.169              
B3LYP 1.194 1.173 1.184 1.153 1.175 1.175     1.177
PBEPBE                 1.183
Moller Plesset perturbation MP2 1.193 1.174 1.182 1.158 1.174 1.174     1.170
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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