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

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
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
density functional LSDA 1.225 1.162 1.162 1.165 1.150 1.150 1.149 1.140 1.140 1.143     1.148 1.136 1.148      
SVWN   1.162     1.150   1.149                      
BLYP 1.241 1.176 1.176 1.178 1.161 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 1.128    
B3LYP     1.159 1.163 1.146 1.146 1.145 1.137 1.137     1.134 1.143 1.132 1.144      
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         1.137                          
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         1.141                          
TPSSh         1.182   1.182             1.178        
Moller Plesset perturbation MP2 1.208 1.160 1.160 1.164 1.174 1.150 1.150 1.141 1.141 1.141   1.138 1.149 1.170 1.151 1.138 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        
B2PLYP=FULLultrafine         1.151                          
Configuration interaction CID   1.148     1.135         1.123                
CISD   1.154     1.138         1.126                
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 1.144 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

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 1.166 1.142 1.155 1.119 1.146 1.145
density functional B1B95 1.188 1.169        
B3LYP 1.194 1.173 1.184 1.153 1.175 1.175
Moller Plesset perturbation MP2 1.193 1.174 1.182 1.158 1.174 1.174
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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