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

Geometry Comparison

HNO3 (Nitric acid)


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

Experimental bond length is 1.406  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.409
PM6 1.419
composite G2 1.334
G3 1.334
G3B3 1.410
G4 1.376
CBS-Q 1.332

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 1.424 1.414 1.414 1.366 1.334 1.332 1.333 1.333 1.333 1.331 1.330 1.340 1.333 1.332 1.333 1.332
density functional LSDA 1.514 1.480 1.480 1.455 1.399 1.398 1.400 1.406 1.406 1.394     1.400 1.402 1.400  
SVWN   1.481     1.400   1.401                  
BLYP 1.568 1.541 1.541 1.533 1.469 1.467 1.473 1.477 1.478 1.461     1.470 1.477 1.473  
B1B95 1.499 1.473 1.473 1.444 1.386 1.390 1.392 1.395 1.395 1.388     1.393 1.387 1.386  
B3LYP 1.515 1.490 1.490 1.462 1.409 1.409 1.411 1.414   1.405 1.410 1.423 1.410 1.413 1.411 1.414
B3LYPultrafine         1.410   1.411             1.413   1.377
B3PW91   1.479 1.479 1.449 1.398 1.396 1.397 1.401   1.393     1.398 1.399 1.398  
mPW1PW91   1.469   1.436 1.387 1.386 1.387 1.391 1.391 1.383     1.388 1.389 1.387  
M06-2X         1.378                      
PBEPBE   1.521     1.441 1.439 1.443 1.448 1.448 1.435 1.442   1.442 1.446   1.448
PBEPBEultrafine         1.441                      
PBE1PBE         1.386                      
HSEh1PBE         1.387                      
TPSSh         1.414   1.415             1.412    
Moller Plesset perturbation MP2   1.504 1.504 1.496 1.413 1.412 1.416 1.405 1.407     1.420 1.410 1.404 1.416  
MP2=FULL   1.504     1.412 1.411 1.415 1.404         1.410 1.400    
MP3         1.383   1.391                  
MP3=FULL         1.391   1.393                  
MP4         1.431                 1.426    
B2PLYP         1.412                 1.408    
B2PLYP=FULLultrafine         1.411                      
Configuration interaction CID         1.365                      
CISD         1.367                      
Quadratic configuration interaction QCISD   1.504     1.400     1.393 1.394              
Coupled Cluster CCD         1.388                      
CCSD         1.395                      
CCSD(T)         1.414                      

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 1.377 1.345 1.375 1.344 1.375 1.375
density functional B1B95 1.445 1.399        
B3LYP 1.463 1.421 1.462 1.420 1.465 1.465
Moller Plesset perturbation MP2 1.496 1.426 1.495 1.426 1.504 1.505
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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