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

Geometry Comparison

CH2CHCH2CH3 (1-Butene)


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

Experimental bond length is 1.536  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.509
PM3 1.514
PM6 1.527
composite G2 1.532
G3 1.532
G3B3 1.538
G4 1.538
CBS-Q 1.534

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 1.545 1.546 1.546 1.536 1.079 1.532 1.532 1.531 1.532 1.532 1.530 1.531 1.529 1.529 1.532 1.529 1.529
density functional LSDA 1.542 1.530 1.530 1.523 1.518 1.517 1.518 1.514 1.516 1.516   1.517 1.512   1.517    
SVWN   1.530     1.518   1.518                    
BLYP 1.576 1.564 1.564 1.557 1.550 1.550 1.552 1.549 1.550 1.550   1.549 1.546        
B1B95 1.549 1.543 1.543 1.535 1.529 1.528 1.529 1.527 1.528 1.528   1.526 1.525   1.527 1.525  
B3LYP 1.561 1.551 1.551 1.543 1.538 1.538 1.539 1.536 1.537 1.537 1.535 1.537 1.534 1.534 1.538 1.534 1.534
B3LYPultrafine         1.538               1.087     1.535  
B3PW91 1.553 1.546 1.546 1.538 1.533 1.532 1.533 1.530 1.532 1.532   1.531 1.529        
mPW1PW91 1.550 1.543 1.543 1.535 1.530 1.530 1.530 1.528 1.529 1.529   1.528 1.526        
M06-2X         1.532                        
PBEPBE 1.561 1.554 1.554 1.546 1.540 1.539 1.541 1.537 1.539 1.539   1.538 1.536        
PBEPBEultrafine         1.101                        
PBE1PBE         1.530                        
HSEh1PBE         1.530                        
TPSSh         1.539   1.540           1.535        
Moller Plesset perturbation MP2 1.563 1.556 1.556 1.551 1.531 1.529 1.087 1.533 1.534 1.532 1.529 1.535 1.527   1.539    
MP2=FULL 1.563 1.556 1.556 1.551 1.529 1.528 1.529 1.531 1.532 1.527   1.534 1.521   1.537    
MP3         1.533   1.531                    
MP3=FULL         1.532   1.530                    
MP4         1.535       1.539                
B2PLYP         1.535               1.531        
B2PLYP=FULLultrafine         1.090                        
Configuration interaction CID   1.553 1.553 1.546 1.529     1.529                  
CISD   1.554 1.554 1.546 1.529     1.530                  
Quadratic configuration interaction QCISD   1.561 1.561 1.554 1.534 1.532 1.533 1.536 1.537 1.535   1.539          
QCISD(T)         1.536             1.541          
Coupled Cluster CCD   1.560 1.560 1.554 1.533 1.532 1.533 1.535 1.537 1.534   1.538          
CCSD         1.534                        
CCSD(T)         1.536             1.541          

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 1.542 1.542
density functional B3LYP 1.562 1.554 1.557 1.550 1.550 1.550
Moller Plesset perturbation MP2 1.576 1.551 1.568 1.543 1.567 1.567
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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