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

Geometry Comparison

CH2CHCH2CH3 (1-Butene)


distance is atom 2 (H) to atom 3 (C)

Experimental bond length is 1.493  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.484
PM3 1.489
PM6 1.501
composite G2 1.505
G3 1.505
G3B3 1.505
G4 1.504
CBS-Q 1.507

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.524 1.510 1.510 1.505 2.849 1.505 1.505 1.504 1.504 1.504 1.503 1.505 1.502 1.501 1.505 1.501 1.501
density functional LSDA 1.515 1.493 1.493 1.490 1.485 1.484 1.485 1.481 1.482 1.482   1.485 1.478   1.484    
SVWN   1.493     1.485   1.485                    
BLYP 1.547 1.522 1.522 1.519 1.514 1.514 1.515 1.512 1.512 1.511   1.514 1.509        
B1B95 1.524 1.505 1.505 1.501 1.498 1.497 1.497 1.495 1.495 1.495   1.496 1.492   1.496 1.492  
B3LYP 1.535 1.512 1.512 1.509 1.505 1.505 1.505 1.503 1.503 1.503 1.501 1.504 1.500 1.500 1.504 1.500 1.500
B3LYPultrafine         1.505               2.850     1.501  
B3PW91 1.528 1.508 1.508 1.505 1.501 1.500 1.501 1.498 1.499 1.499   1.500 1.495        
mPW1PW91 1.525 1.506 1.506 1.502 1.499 1.498 1.498 1.496 1.497 1.497   1.498 1.493        
M06-2X         1.502                        
PBEPBE 1.534 1.514 1.514 1.510 1.505 1.505 1.506 1.503 1.503 1.503   1.504 1.501        
PBEPBEultrafine         2.863                        
PBE1PBE         1.498                        
HSEh1PBE         1.498                        
TPSSh         1.507   1.507           1.502        
Moller Plesset perturbation MP2 1.541 1.520 1.520 1.518 1.501 1.499 2.842 1.501 1.502 1.498 1.497 1.505 1.496   1.506    
MP2=FULL 1.541 1.519 1.519 1.518 1.499 1.497 1.497 1.500 1.500 1.493   1.504 1.489   1.505    
MP3         1.504   1.504                    
MP3=FULL         1.503   1.502                    
MP4         1.506       1.508                
B2PLYP         1.503               1.499        
B2PLYP=FULLultrafine         2.851                        
Configuration interaction CID   1.518 1.518 1.515 1.501     1.502                  
CISD   1.519 1.519 1.515 1.501     1.502                  
Quadratic configuration interaction QCISD   1.527 1.527 1.524 1.506 1.505 1.505 1.508 1.509 1.505   1.512          
QCISD(T)         1.507             1.513          
Coupled Cluster CCD   1.526 1.526 1.523 1.505 1.504 1.505 1.507 1.508 1.504   1.512          
CCSD         1.506                        
CCSD(T)         1.507             1.513          

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 1.520 1.517 1.517 1.514 1.511 1.511
density functional B3LYP 1.527 1.521 1.523 1.516 1.515 1.515
Moller Plesset perturbation MP2 1.543 1.519 1.534 1.511 1.532 1.532
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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