return to home page

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

Geometry Comparison

C6H12 (2-Pentene, 3-methyl-, (E)-)


distance is atom 9 (C) to atom 12 (C)

Experimental bond length is 1.551  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.515
PM6 1.519
composite G2 1.534
G3 1.534
G3B3 1.540
G4 1.540

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 1.546 1.547 1.547 1.537 1.534 1.534 1.534 1.533 1.533 1.534 1.531 1.502 1.532 1.531 1.533 1.531
density functional LSDA 1.543 1.529 1.529 1.523 1.518 1.518 1.519 1.515 1.516 1.517     1.517 1.513 1.517  
SVWN   1.494     1.518   1.493                  
BLYP 1.577 1.564   1.558 1.552 1.551 1.553   1.551 1.551     1.550 1.548 1.551  
B1B95 1.550 1.542 1.542 1.535 1.528 1.529 1.530 1.527 1.528 1.529     1.527 1.524 1.527  
B3LYP 1.562 1.551 1.551 1.545 1.540 1.539 1.540 1.538   1.539 1.536 1.504 1.538 1.535    
B3LYPultrafine         1.540                 1.536   1.536
B3PW91   1.546 1.546 1.539 1.534 1.533   1.531   1.533     1.532 1.530 1.533  
mPW1PW91   1.543   1.536 1.531 1.531 1.531 1.528 1.530 1.531     1.529   1.530  
M06-2X         1.503                      
PBEPBE   1.554     1.541 1.540 1.541 1.538 1.540 1.540 1.537   1.539 1.537    
PBEPBEultrafine         1.542                      
PBE1PBE         1.530                      
HSEh1PBE         1.501                      
TPSSh         1.540   1.541             1.536    
Moller Plesset perturbation MP2   1.556 1.556 1.552 1.532 1.530 1.531 1.533 1.535     1.501 1.536      
MP2=FULL         1.530     1.532                
MP3         1.534   1.532                  
MP3=FULL         1.533   1.532                  
B2PLYP         1.504                 1.532    
B2PLYP=FULLultrafine         1.536                      

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 1.551 1.546 1.547 1.541 1.543 1.543
density functional B1B95 1.553 1.546        
B3LYP 1.563 1.556 1.558 1.551 1.551 1.551
Moller Plesset perturbation MP2 1.577 1.551 1.568 1.544 1.568 1.568
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.