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

Geometry Comparison

C3H5ClO (Oxirane, (chloromethyl)-)


distance is atom 3 (C) to atom 4 (C)

Experimental bond length is 1.475  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.489
PM6 1.504
composite G3 1.451
G3B3 1.467
G4 1.464
CBS-Q 1.452

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 1.485 1.468 1.469 1.461 1.451 1.451 1.452 1.451 1.451 1.449 1.447 1.449 1.452 1.447 1.453 1.448
density functional LSDA 1.502 1.477 1.477 1.472 1.461 1.462 1.463 1.457 1.458 1.459     1.463 1.455 1.463  
SVWN   1.472     1.461   1.461                  
BLYP 1.525 1.496 1.496 1.490 1.480 1.479 1.480 1.476 1.477 1.477     1.481 1.473 1.480  
B1B95 1.501 1.478 1.479 1.473 1.460 1.461 1.462 1.458 1.459 1.459     1.462 1.455 1.461  
B3LYP 1.511 1.483 1.483 1.478 1.467 1.467 1.468 1.465   1.465 1.461 1.463 1.469 1.461    
B3LYPultrafine         1.467                     1.460
B3PW91   1.481 1.481 1.475 1.464 1.464 1.465 1.461   1.462     1.465 1.458 1.465  
mPW1PW91   1.478   1.472 1.461 1.461 1.462 1.459 1.459 1.460     1.462   1.462  
M06-2X         1.466                      
PBEPBE   1.491     1.473 1.473 1.474 1.470 1.471 1.471 1.467   1.474 1.468    
PBEPBEultrafine         1.473                      
PBE1PBE         1.461                      
HSEh1PBE         1.461                      
TPSSh         1.464   1.465             1.459    
Moller Plesset perturbation MP2   1.488 1.488 1.483 1.463 1.462 1.463   1.465 1.462   1.459 1.471 1.459    
MP2=FULL         1.461 1.460 1.462 1.462                
MP3         1.466   1.461                  
MP3=FULL         1.460   1.461                  
B2PLYP         1.464                 1.457    
B2PLYP=FULLultrafine         1.464                      
Configuration interaction CID         1.456                      
CISD         1.456                      
Quadratic configuration interaction QCISD   1.493                            
Coupled Cluster CCD         1.465                      

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 1.483 1.467 1.478 1.460 1.472 1.472
density functional B1B95 1.498 1.483        
B3LYP 1.500 1.486 1.495 1.479 1.490 1.490
Moller Plesset perturbation MP2 1.514 1.485 1.504 1.475 1.502 1.501
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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