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

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
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
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  
SVWN   1.499     1.414   1.412                  
BLYP 1.599 1.558 1.558 1.550 1.487 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  
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    
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         1.381                      
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         1.392                      
TPSSh         1.370   1.370             1.368    
Moller Plesset perturbation MP2   1.503 1.503 1.491 1.368 1.417 1.418 1.412 1.414     1.423 1.422 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                      
Configuration interaction CID         1.360                      
CISD         1.362                      
Quadratic configuration interaction QCISD   1.506             1.399              
Coupled Cluster CCD         1.389                      

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 1.374 1.341 1.372 1.341 1.372 1.372
density functional B1B95 1.449 1.404        
B3LYP 1.464 1.423 1.464 1.424 1.468 1.469
Moller Plesset perturbation MP2 1.487 1.427 1.489 1.427 1.496 1.497
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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