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Geometry Comparison

CH3ONO (Methyl nitrite)


distance is atom 6 (N) to atom 7 (O)

Experimental bond length is 1.182  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.170
PM6 1.181
composite G2 1.768
G3 1.768
G3B3 1.191
G4 1.186
CBS-Q 1.774

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 daug-cc-pVTZ
hartree fock HF 1.225 1.192 1.192 1.186 1.156 1.162 1.163 1.154 1.154 1.155 1.152 1.153 1.156 1.153 1.160 1.153 1.152
density functional LSDA 1.274 1.230 1.230 1.215 1.193 1.193 1.192 1.180 1.180 1.186     1.187 1.179 1.188    
BLYP 1.291 1.247 1.247 1.226 1.204 1.200 1.199 1.187 1.187 1.193     1.193 1.183 1.194    
B1B95 1.265 1.225 1.225 1.211 1.185 1.187 1.187 1.177 1.177 1.180     1.181 1.173 1.181 1.176  
B3LYP 1.273 1.230 1.230 1.215 1.191 1.191 1.191 1.180   1.184 1.177 1.178 1.185 1.177 1.187 1.177  
B3LYPultrafine         1.191   1.191             1.177   1.182  
B3PW91   1.228 1.228 1.213 1.189 1.189 1.188 1.179   1.182     1.183 1.176 1.185 1.180  
mPW1PW91   1.225 1.225 1.211 1.186 1.186 1.186 1.177 1.177 1.179     1.181 1.174 1.183    
M06-2X     1.226   1.184         1.178 1.173     1.176   1.175  
PBEPBE   1.244     1.198 1.198 1.197 1.186 1.186 1.192 1.184   1.191 1.184   1.184  
PBEPBEultrafine         1.198                        
PBE1PBE         1.186                        
HSEh1PBE   1.224     1.186   1.186             1.175      
TPSSh         1.195   1.194     1.189       1.185      
wB97X-D     1.211   1.187   1.187   1.179     1.178 1.187 1.178   1.178  
B97D3   1.239     1.192   1.191   1.180   1.177 1.177   1.177   1.177 1.177
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   1.274 1.274 1.247 1.203 1.210 1.210 1.191 1.194 1.192   1.193 1.199 1.182 1.203 1.190  
MP2=FULL   1.274 1.274 1.246 1.203 1.210 1.209 1.194   1.191     1.199 1.187   1.186  
MP3         1.191   1.191                    
MP3=FULL         1.190   1.190                    
MP4   1.286     1.213                        
B2PLYP         1.196         1.189       1.186   1.174  
B2PLYP=FULLultrafine         1.198               1.190 1.183   1.182  
Configuration interaction CID   1.221     1.183                        
CISD   1.224     1.184                        
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.246     1.197     1.184 1.183 1.185       1.182   1.182  
Coupled Cluster CCD   1.236     1.193                        
CCSD         1.195         1.184       1.181   1.181  
CCSD=FULL         1.195         1.182       1.178   1.177  
CCSD(T)         1.204                        
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 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 1.212 1.178 1.208 1.171 1.200 1.199     1.153
density functional B1B95 1.240 1.204              
B3LYP 1.250 1.210 1.245 1.203 1.235 1.235     1.181
PBEPBE                 1.190
Moller Plesset perturbation MP2 1.286 1.228 1.277 1.286 1.271 1.271     1.188
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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