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

Geometry Comparison

C5H10 (2-Pentene, (Z)-)


distance is atom 1 (C) to atom 5 (C)

Experimental bond length is 1.561  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.513
PM6 1.540
composite G3 1.533
G3B3 1.539
G4 1.539
CBS-Q 1.535

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 1.545 1.547 1.547 1.537 1.531 1.532 1.533 1.531 1.532 1.533 1.530 1.533 1.531 1.530 1.532 1.530
density functional LSDA 1.542 1.530 1.530 1.523 1.518 1.517 1.518 1.515 1.516 1.517     1.517 1.512 1.517  
SVWN   1.534     1.518   1.530                  
BLYP 1.576 1.565 1.565 1.557 1.551 1.550 1.552 1.550 1.551 1.550     1.549 1.547 1.551  
B1B95 1.550 1.543 1.543 1.535 1.528 1.529 1.529 1.527 1.528 1.528     1.527 1.524 1.526  
B3LYP 1.562 1.552 1.552 1.544 1.539 1.538 1.539 1.537   1.538 1.535 1.536 1.537 1.535    
B3LYPultrafine         1.539                     1.535
B3PW91   1.547 1.547 1.539 1.533 1.533 1.534 1.531   1.533     1.531 1.529 1.532  
mPW1PW91   1.544   1.536 1.530 1.530 1.531 1.528 1.529 1.530     1.528   1.529  
M06-2X         1.534                      
PBEPBE   1.554     1.540 1.540 1.541 1.538 1.539 1.539 1.537   1.538 1.536    
PBEPBEultrafine         1.540                      
PBE1PBE         1.530                      
HSEh1PBE         1.533                      
TPSSh         1.540   1.540             1.536    
Moller Plesset perturbation MP2   1.557 1.557 1.552 1.532 1.530 1.529 1.534 1.535     1.533 1.536 1.528    
MP2=FULL         1.530 1.528 1.530 1.532           1.521    
MP3         1.534   1.532                  
MP3=FULL         1.532   1.531                  
B2PLYP         1.535                 1.531    
B2PLYP=FULLultrafine         1.534                      
Configuration interaction CID         1.529                      
CISD         1.529                      
Quadratic configuration interaction QCISD   1.562                            
Coupled Cluster CCD         4.266                      

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 1.550 1.544 1.546 1.540 1.543 1.542
density functional B1B95 1.552 1.545        
B3LYP 1.562 1.555 1.557 1.550 1.550 1.550
Moller Plesset perturbation MP2 1.578 1.552 1.570 1.545 1.569 1.569
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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