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

Geometry Comparison

C4H8O2 (1,3-Dioxolane, 2-methyl-)


distance is atom 5 (C) to atom 7 (O)

Experimental bond length is 1.422  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.422
PM6 1.451
composite G2 1.402
G3 1.402
G3B3 1.429
G4 1.420

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 1.438 1.444 1.444 1.439 1.402 1.402 1.403 1.398 1.400 1.396 1.396 1.402 1.402 1.398 1.404 1.398
density functional LSDA 1.466 1.448 1.448 1.459 1.414 1.414 1.414 1.411 1.413 1.404     1.413 1.409 1.412  
SVWN   1.439     1.414   1.413                  
BLYP 1.502 1.494   1.495 1.449 1.449 1.449   1.449 1.435     1.450 1.444 1.446  
B1B95 1.466 1.457 1.457 1.462 1.416 1.418 1.418 1.414 1.417 1.410     1.417 1.412 1.416  
B3LYP 1.479 1.472 1.472 1.471 1.429 1.429 1.429 1.426   1.419 1.421 1.424 1.429 1.425    
B3LYPultrafine         1.428                     1.422
B3PW91   1.466 1.466 1.465 1.421 1.422   1.419   1.412     1.422 1.417 1.421  
mPW1PW91   1.460   1.461 1.417 1.418 1.418 1.414 1.417 1.410         1.417  
M06-2X         1.416                      
PBEPBE   1.478     1.436 1.436 1.433 1.432 1.435 1.423 1.425   1.436 1.430    
PBEPBEultrafine         1.434                      
PBE1PBE         1.416                      
HSEh1PBE         1.415                      
TPSSh         1.424   1.427             1.423    
Moller Plesset perturbation MP2   1.482 1.482 1.490 1.433 1.432 1.426 1.418 1.420     1.420 1.424      
MP2=FULL         1.431     1.417                
MP3         1.425   1.420                  
MP3=FULL         1.419   1.421                  
B2PLYP         1.422                 1.426    
B2PLYP=FULLultrafine         1.422                      

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 1.450 1.409 1.449 1.407 1.445 1.445
density functional B1B95 1.462 1.416        
B3LYP 1.485 1.437 1.481 1.432 1.477 1.477
Moller Plesset perturbation MP2 1.507 1.436 1.506 1.438 1.505 1.505
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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