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Geometry Comparison

CH3NO3 (Methyl nitrate)


distance is atom 1 (N) to atom 4 (O)

Experimental bond length is 1.402  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.523
PM6 1.420
composite G3 1.330
G3B3 1.416
G4 1.373
CBS-Q 1.329

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 1.434 1.406 1.406 1.361 1.331 1.330 1.330 1.330 1.330 1.328 1.326 1.335 1.331 1.328 1.329 1.328 1.328
density functional LSDA 1.542 1.499 1.499 1.473 1.414 1.414 1.413 1.425 1.425 1.408     1.420 1.417 1.413    
BLYP 1.599 1.558 1.558 1.550 1.383 1.487 1.487 1.501 1.501 1.480     1.497 1.497 1.488    
B1B95 1.521 1.478 1.478 1.450 1.391 1.397 1.396 1.403 1.403 1.394     1.402 1.391 1.389 1.355  
B3LYP 1.538 1.497 1.497 1.470 1.416 1.417 1.415 1.424   1.413 1.414 1.429 1.422 1.420   1.365  
B3LYPultrafine         1.416   1.415             1.420   1.374  
B3PW91   1.486 1.486 1.457 1.404 1.404 1.402 1.410   1.400     1.409 1.406 1.402    
mPW1PW91   1.473   1.442 1.392 1.392 1.390 1.397 1.397 1.389     1.397   1.390    
M06-2X     1.457   1.381           1.377            
PBEPBE   1.537     1.458 1.458 1.457 1.469 1.470 1.452 1.456   1.468 1.464      
PBEPBEultrafine         1.458                        
PBE1PBE         1.391                        
HSEh1PBE   1.475     1.392   1.391             1.394      
TPSSh         1.370   1.370     1.367       1.368      
wB97X-D     1.390   1.359   1.359   1.358     1.359 1.359 1.357   1.356  
B97D3   1.401     1.375   1.375   1.374   1.372 1.480   1.373   1.466 1.467
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   1.503 1.503 1.491 1.368 1.417 1.418 1.363 1.414     1.423 1.422 1.362   1.362  
MP2=FULL         1.368 1.415 1.417 1.411           1.358      
MP3         1.383   1.359                    
MP3=FULL         1.358   1.359                    
B2PLYP         1.418                 1.365      
B2PLYP=FULLultrafine         1.417               1.424 1.417   1.416  
Configuration interaction CID         1.360                        
CISD         1.362                        
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   1.506             1.399                
Coupled Cluster CCD         1.361                        
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 1.374 1.341 1.372 1.341 1.372 1.372     1.326
density functional B1B95 1.449 1.404              
B3LYP 1.464 1.423 1.464 1.424 1.468 1.469     1.364
PBEPBE                 1.374
Moller Plesset perturbation MP2 1.487 1.427 1.489 1.427 1.496 1.497     1.361
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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