return to home page

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

Geometry Comparison

CH3ONO (Methyl nitrite)


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

Experimental bond length is 1.437  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.407
PM6 1.462
composite G2 1.156
G3 1.156
G3B3 1.439
G4 1.438
CBS-Q 1.148

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 1.446 1.460 1.460 1.456 1.421 1.422 1.424 1.420 1.421 1.418 1.418 1.421 1.421 1.418 1.425 1.419
density functional LSDA 1.466 1.452 1.452 1.449 1.415 1.416 1.419 1.412 1.414 1.411     1.414 1.410 1.417  
SVWN   1.452     1.415   1.419                  
BLYP 1.511 1.494 1.494 1.488 1.450 1.451 1.457 1.447 1.449 1.446     1.447 1.446 1.453  
B1B95 1.477 1.469 1.469 1.465 1.426 1.428 1.432 1.427 1.428 1.425     1.426 1.424 1.429  
B3LYP 1.489 1.478 1.478 1.476 1.439 1.440 1.444 1.438   1.436 1.437 1.441 1.438 1.437 1.443 1.438
B3LYPultrafine         1.439   1.444             1.436   1.440
B3PW91   1.472 1.472 1.468 1.432 1.433 1.436 1.431   1.429     1.431 1.429 1.435  
mPW1PW91   1.468 1.468 1.466 1.429 1.430 1.433 1.428 1.430 1.426     1.427 1.426 1.432  
M06-2X         1.429                      
PBEPBE   1.482     1.439 1.440 1.444 1.437 1.438 1.436 1.436   1.436 1.436   1.437
PBEPBEultrafine         1.439                      
PBE1PBE         1.428                      
HSEh1PBE         1.429                      
TPSSh         1.442   1.444             1.440    
Moller Plesset perturbation MP2   1.489 1.489 1.491 1.441 1.440 1.446 1.435 1.434     1.436 1.435 1.433 1.447  
MP2=FULL   1.489 1.489 1.491 1.439 1.439 1.444 1.434         1.434 1.429    
MP3         1.437   1.434                  
MP3=FULL         1.435   1.435                  
MP4   1.498     1.446                      
B2PLYP         1.440                 1.437    
B2PLYP=FULLultrafine         1.440                      
Configuration interaction CID   1.473     1.430                      
CISD   1.476     1.431                      
Quadratic configuration interaction QCISD   1.493     1.443     1.436 1.435              
Coupled Cluster CCD   1.482     1.438                      
CCSD(T)         1.446                      

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 1.467 1.431 1.466 1.431 1.462 1.462
density functional B1B95 1.475 1.436        
B3LYP 1.496 1.455 1.492 1.455 1.485 1.485
Moller Plesset perturbation MP2 1.511 1.455 1.506 1.511 1.505 1.505
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.