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

Geometry Comparison

C5H10 (2-Pentene, (E)-)


distance is atom 11 (C) to atom 15 (C)

Experimental bond length is 1.576  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.512
PM6 1.545
composite G3 1.527
G3B3 1.531
G4 1.531
CBS-Q 1.528

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 1.540 1.539 1.539 1.530 1.527 1.526 1.526 1.525 1.526 1.526 1.524 1.531 1.525 1.523 1.526 1.523
density functional LSDA 1.535 1.521 1.521 1.515 1.510 1.509 1.510 1.506 1.507 1.508     1.508 1.504 1.509  
SVWN   1.529     1.510   1.524                  
BLYP 1.568 1.554 1.554 1.548 1.542 1.541 1.543 1.540 1.541 1.541     1.540 1.538 1.542  
B1B95 1.543 1.533 1.533 1.526 1.520 1.520 1.521 1.518 1.519 1.520     1.518 1.515 1.518  
B3LYP 1.555 1.542 1.542 1.536 1.531 1.530 1.531 1.529   1.529 1.526 1.533 1.529 1.526    
B3LYPultrafine         1.531                     1.527
B3PW91   1.537 1.537 1.530 1.525 1.525 1.525 1.523   1.524     1.523 1.520 1.524  
mPW1PW91   1.534   1.527 1.523 1.522 1.523 1.520 1.521 1.522     1.520   1.521  
M06-2X         1.531                      
PBEPBE   1.544     1.531 1.531 1.532 1.529 1.530 1.530 1.527   1.529 1.527    
PBEPBEultrafine         1.531                      
PBE1PBE         1.522                      
HSEh1PBE         1.530                      
TPSSh         1.532   1.532             1.527    
Moller Plesset perturbation MP2   1.550 1.550 1.546 1.525 1.523 1.524 1.526 1.527     1.530 1.529      
MP2=FULL         1.523 1.521 1.522 1.524                
MP3         1.527   1.525                  
MP3=FULL         1.526   1.525                  
B2PLYP         1.533                 1.523    
B2PLYP=FULLultrafine         1.528                      
Configuration interaction CID         1.523                      
CISD         1.523                      
Quadratic configuration interaction QCISD   1.555                            
Coupled Cluster CCD         1.528                      

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 1.544 1.539 1.540 1.534 1.535 1.535
density functional B1B95 1.544 1.537        
B3LYP 1.554 1.547 1.549 1.542 1.541 1.542
Moller Plesset perturbation MP2 1.570 1.544 1.562 1.537 1.561 1.560
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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