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

Geometry Comparison

C5H8 (Spiropentane)


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

Experimental bond length is 1.470  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.479
PM6 1.494
composite G3 1.475
G3B3 1.485
G4 1.481
CBS-Q 1.477

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 1.486 1.481 1.481 1.479 1.475 1.474 1.474 1.476 1.475 1.473 1.472 1.472 1.477 1.471 1.478 1.471
density functional LSDA 1.499 1.480 1.480 1.480 1.474 1.473 1.474 1.470 1.469 1.469     1.475 1.466 1.474  
SVWN   1.480     1.473   1.474                  
BLYP 1.525 1.506 1.506 1.504 1.497 1.496 1.497 1.495 1.494 1.493     1.498 1.490 1.497  
B1B95 1.500 1.485 1.485 1.484 1.476 1.477 1.477 1.476 1.475 1.475     1.479 1.471 1.477  
B3LYP 1.510 1.493 1.493 1.492 1.485 1.485 1.485 1.483   1.481 1.479 1.480 1.487 1.479    
B3LYPultrafine         1.485   1.485             1.479   1.478
B3PW91   1.489 1.489 1.488 1.481 1.481 1.481 1.480   1.478     1.483 1.476 1.482  
mPW1PW91   1.487   1.485 1.479 1.478 1.479 1.478 1.477 1.476     1.480   1.480  
M06-2X         1.478                      
PBEPBE   1.499     1.489 1.489 1.490 1.487 1.487 1.486 1.483   1.490 1.484    
PBEPBEultrafine         1.489                      
PBE1PBE         1.478                      
HSEh1PBE         1.478                      
TPSSh         1.484   1.484             1.479    
Moller Plesset perturbation MP2   1.496 1.496 1.498 1.479 1.478 1.480   1.483 1.478   1.476 1.490 1.478    
MP2=FULL         1.477 1.477 1.478 1.481                
MP3         1.481   1.480                  
MP3=FULL         1.479   1.480                  
B2PLYP         1.482                 1.478    
B2PLYP=FULLultrafine         1.482                      
Configuration interaction CID         1.475                      
CISD         1.475                      
Quadratic configuration interaction QCISD   1.502             1.487              
Coupled Cluster CCD         1.482                      

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 1.502 1.494 1.497 1.485 1.489 1.489
density functional B1B95 1.512 1.501        
B3LYP 1.520 1.508 1.512 1.498 1.503 1.503
Moller Plesset perturbation MP2 1.534 1.506 1.523 1.494 1.517 1.517
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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