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

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 1.162
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
hartree fock HF 1.225 1.192 1.192 1.186 1.162 1.162 1.163 1.154 1.154 1.155 1.152 1.153 1.156 1.153 1.160 1.153
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  
SVWN   1.230     1.193   1.192                  
BLYP 1.291 1.247 1.247 1.226 1.200 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  
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  
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         1.184                      
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         1.186                      
TPSSh         1.195   1.194             1.185    
Moller Plesset perturbation MP2   1.274 1.274 1.247 1.203 1.210 1.210 1.195 1.194     1.193 1.199 1.189 1.203  
MP2=FULL   1.274 1.274 1.246 1.203 1.210 1.209 1.194         1.199 1.187    
MP3         1.191   1.191                  
MP3=FULL         1.190   1.190                  
MP4   1.286     1.213                      
B2PLYP         1.198                 1.186    
B2PLYP=FULLultrafine         1.198                      
Configuration interaction CID   1.221     1.183                      
CISD   1.224     1.184                      
Quadratic configuration interaction QCISD   1.246     1.198     1.184 1.183              
Coupled Cluster CCD   1.236     1.194                      
CCSD(T)         1.204                      

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 1.212 1.178 1.208 1.171 1.200 1.199
density functional B1B95 1.240 1.204        
B3LYP 1.250 1.210 1.245 1.203 1.235 1.235
Moller Plesset perturbation MP2 1.286 1.228 1.277 1.286 1.271 1.271
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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