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

Geometry Comparison

CH3ONO (Methyl nitrite)


distance is atom 2 (O) to atom 6 (N)

Experimental bond length is 1.398  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.423
PM6 1.325
composite G2 3.633
G3 3.633
G3B3 1.398
G4 1.359
CBS-Q 3.628

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 1.408 1.409 1.409 1.359 1.325 1.325 1.324 1.322 1.322 1.323 1.320 1.326 1.325 1.323 1.325 1.323
density functional LSDA 1.504 1.495 1.495 1.469 1.392 1.392 1.390 1.400 1.399 1.386     1.395 1.396 1.393  
SVWN   1.494     1.392   1.390                  
BLYP 1.544 1.550 1.550 1.555 1.474 1.475 1.476 1.493 1.492 1.467     1.485 1.493 1.483  
B1B95 1.470 1.471 1.471 1.440 1.372 1.378 1.377 1.381 1.381 1.375     1.382 1.375 1.373  
B3LYP 1.487 1.487 1.487 1.460 1.398 1.398 1.397 1.403   1.392 1.396 1.408 1.401 1.403 1.400 1.402
B3LYPultrafine         1.398   1.396             1.403   1.360
B3PW91   1.477 1.477 1.447 1.384 1.384 1.383 1.387   1.381     1.387 1.388 1.385  
mPW1PW91   1.465 1.465 1.431 1.373 1.373 1.371 1.375 1.375 1.370     1.376 1.375 1.374  
M06-2X         1.365                      
PBEPBE   1.531     1.439 1.440 1.440 1.452 1.453 1.434 1.441   1.449 1.451   1.450
PBEPBEultrafine         1.440                      
PBE1PBE         1.372                      
HSEh1PBE         1.373                      
TPSSh         1.366   1.366             1.362    
Moller Plesset perturbation MP2   1.484 1.484 1.482 1.367 1.396 1.400 1.386 1.389     1.400 1.398 1.359 1.407  
MP2=FULL   1.484 1.484 1.482 1.366 1.394 1.398 1.384         1.397 1.355    
MP3         1.372   1.356                  
MP3=FULL         1.355   1.356                  
MP4   1.512     1.418                      
B2PLYP         1.403                 1.361    
B2PLYP=FULLultrafine         1.402                      
Configuration interaction CID   1.450     1.354                      
CISD   1.454     1.356                      
Quadratic configuration interaction QCISD   1.513     1.398     1.388 1.390              
Coupled Cluster CCD   1.479     1.379                      
CCSD(T)         1.406                      

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 1.368 1.335 1.367 1.335 1.363 1.363
density functional B1B95 1.434 1.384        
B3LYP 1.450 1.406 1.451 1.407 1.449 1.449
Moller Plesset perturbation MP2 1.475 1.411 1.479 1.475 1.480 1.481
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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