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

Geometry Comparison

N3 (azide radical)


distance is atom 1 (N) to atom 2 (N)

Experimental bond length is 1.181  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.180
PM3 1.176
PM6 1.185
composite G2 1.159
G3 1.159
G3B3 1.184
G4 1.175
CBS-Q 1.157

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.234 1.179 1.179 1.178 1.159 1.159 1.159 1.154 1.154 1.153 1.151 1.159 1.150 1.149 1.160 1.150 1.149
ROHF 1.216   1.168 1.167 1.151 1.151 1.150 1.145 1.145 1.144   1.150 1.142   1.151 1.142  
density functional LSDA 1.270 1.207 1.207 1.204 1.186 1.186 1.185 1.178 1.178 1.181   1.185 1.175   1.186    
SVWN   1.194     1.186   1.182                    
BLYP 1.291 1.225 1.225 1.220 1.200 1.200 1.200 1.194 1.194 1.194   1.200 1.189        
B1B95 1.260 1.200 1.200 1.196 1.178 1.178 1.177 1.172 1.172 1.172   1.177 1.168   1.178 1.168  
B3LYP 1.270 1.206 1.206 1.203 1.184 1.184 1.184 1.178 1.178 1.179 1.172 1.184 1.174 1.173 1.185 1.173 1.173
B3LYPultrafine         1.184                     1.171  
B3PW91 1.265 1.205 1.205 1.200 1.182 1.182 1.182 1.176 1.176 1.177   1.181 1.172        
mPW1PW91 1.261 1.201 1.201 1.197 1.179 1.179 1.179 1.173 1.173 1.174   1.178 1.169        
M06-2X         1.174                        
PBEPBE 1.282 1.221 1.221 1.215 1.196 1.196 1.195 1.190 1.190 1.191   1.195 1.186        
PBE1PBE         1.179                        
HSEh1PBE         1.177                        
TPSSh         1.184   1.183           1.175        
Moller Plesset perturbation MP2 1.254 1.210 1.210 1.207 1.185 1.185 1.185 1.178 1.178 1.175 1.172 1.185 1.173   1.187    
MP2=FULL 1.254 1.210 1.210 1.207 1.184 1.184 1.184 1.177 1.177 1.173   1.185 1.169   1.186    
ROMP2 1.286 1.240 1.240 1.235 1.205 1.205 1.206 1.197 1.197 1.194   1.205 1.192   1.208    
MP3         1.178   1.177                    
MP3=FULL         1.176   1.176                    
MP4   1.220     1.194       1.187                
B2PLYP         1.184               1.174        
Configuration interaction CID   1.196 1.196 1.195 1.173     1.166                  
CISD   1.202 1.202 1.200 1.176     1.169                  
Quadratic configuration interaction QCISD   1.221 1.221 1.219 1.192 1.192 1.192 1.184       1.192          
QCISD(T)         1.198                        
QCISD(TQ)         1.197                        
Coupled Cluster CCD   1.202 1.202 1.201 1.180 1.180 1.180 1.172       1.180          
CCSD(T)                       1.197 1.183   1.199 1.183  

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 1.207 1.182 1.198 1.166 1.190 1.190
density functional B3LYP 1.234 1.209 1.226 1.194 1.217 1.217
Moller Plesset perturbation MP2 1.236 1.208 1.225 1.194 1.220 1.220
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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