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

Geometry Comparison

C4H5NO (3-Methylisoxazole)


distance is atom 1 (C) to atom 8 (C)

Experimental bond length is 1.514  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.475
PM6 1.469
composite G2 1.497
G3 1.497
G3B3 1.498
G4 1.497

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 1.517 1.496 1.496 1.490 1.496 1.496 1.496 1.495 1.495 1.495 1.493 1.465 1.495   1.496 1.493
density functional LSDA 1.508 1.480 1.480 1.476 1.478 1.477 1.477 1.474 1.474 1.474     1.477 1.471 1.477  
SVWN   1.453     1.478   1.457                  
BLYP 1.541 1.513   1.508 1.508 1.507 1.508   1.506 1.505     1.507 1.503 1.507  
B1B95 1.518 1.493 1.493 1.488 1.489 1.490 1.490 1.488 1.488 1.488     1.488 1.484 1.488  
B3LYP 1.529 1.501 1.501 1.496 1.498 1.497 1.498 1.496   1.495 1.492 1.464 1.497 1.492    
B3LYPultrafine         1.498                     1.494
B3PW91   1.496 1.496 1.491 1.493 1.493   1.491   1.491     1.492 1.488 1.492  
mPW1PW91   1.493   1.488 1.491 1.490 1.490 1.488 1.489 1.489     1.489   1.490  
M06-2X         1.465                      
PBEPBE   1.503     1.499 1.498 1.498 1.496 1.496 1.496 1.493   1.497 1.494    
PBEPBEultrafine         1.499                      
PBE1PBE         1.491                      
HSEh1PBE         1.463                      
TPSSh         1.501   1.500             1.495    
Moller Plesset perturbation MP2   1.509 1.509 1.506 1.494 1.493 1.495 1.495 1.496 1.491   1.463 1.499      
MP2=FULL         1.492     1.493                
MP3         1.496   1.497                  
MP3=FULL         1.496   1.495                  
B2PLYP         1.465                 1.491    
B2PLYP=FULLultrafine         1.497                      
Quadratic configuration interaction QCISD   1.492                            

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 1.510 1.513 1.504 1.506 1.497 1.497
density functional B1B95 1.510 1.511        
B3LYP 1.518 1.518 1.512 1.510 1.503 1.503
Moller Plesset perturbation MP2 1.533 1.515 1.523 1.506 1.520 1.520
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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