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Geometry Comparison

CH2CHCH2CH3 (1-Butene)


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

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 1.537
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 1.545 1.546 1.546 1.536 1.532 1.532 1.532 1.531 1.532 1.532 1.530 1.530 1.531 1.529 1.529 1.532 1.529 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 1.512 1.514 1.517 1.512   1.517 1.512    
BLYP 1.576 1.564 1.564 1.557 1.551 1.550 1.552 1.549 1.550 1.550 1.547 1.548 1.549 1.546   1.550 1.546    
B1B95 1.548 1.541 1.541 1.533 1.528 1.528 1.528 1.526 1.526 1.527 1.524 1.524 1.525 1.524   1.526 1.524    
B3LYP 1.561 1.551 1.551 1.543 1.538 1.538 1.539 1.536 1.537 1.537 1.535 1.535 1.537 1.534 1.534 1.538 1.534 1.534  
B3LYPultrafine   1.551     1.538 1.538 1.539 1.536   1.538 1.535 1.535 1.537 1.534   1.538 1.534    
B3PW91 1.553 1.546 1.546 1.538 1.533 1.532 1.533 1.530 1.532 1.532 1.529 1.530 1.531 1.529   1.532 1.529    
mPW1PW91 1.550 1.543 1.543 1.535 1.530 1.530 1.530 1.528 1.529 1.529 1.527 1.527 1.528 1.526   1.529 1.526    
M06-2X 1.549 1.548 1.548 1.537 1.532 1.531 1.533 1.531 1.532 1.531 1.530 1.530 1.530 1.529   1.531 1.529    
PBEPBE 1.561 1.554 1.554 1.546 1.540 1.539 1.541 1.537 1.539 1.539 1.536 1.537 1.538 1.536   1.539 1.536    
PBEPBEultrafine   1.554     1.540 1.539 1.541 1.537   1.539 1.536 1.537 1.538 1.536   1.539 1.536    
PBE1PBE 1.548 1.543 1.543 1.535 1.530 1.530 1.530 1.527 1.528 1.529 1.526 1.526 1.527 1.525   1.528 1.525    
HSEh1PBE 1.549 1.542 1.542 1.535 1.530 1.529 1.530 1.527 1.528 1.529 1.526 1.526 1.527 1.525   1.528 1.525    
TPSSh 1.561 1.554 1.554 1.545 1.539 1.539 1.540 1.537 1.538 1.539 1.536 1.536 1.537 1.535   1.538 1.535    
wB97X-D 1.553 1.546 1.546 1.539 1.534 1.532 1.534 1.531 1.532 1.533 1.529 1.530 1.534 1.529   1.532 1.529    
B97D3 1.565 1.555 1.555 1.548 1.541 1.541 1.542 1.539 1.541 1.541 1.538 1.538 1.539 1.537   1.541 1.537   1.537
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.563 1.556 1.556 1.551 1.531 1.529 1.530 1.533 1.534 1.532 1.529 1.529 1.535 1.528   1.539 1.528    
MP2=FULL 1.563 1.556 1.556 1.551 1.530 1.528 1.529 1.531 1.532 1.527 1.525 1.528 1.534 1.522   1.537 1.523    
MP3         1.533   1.532       1.532 1.531 1.539 1.531          
MP3=FULL   1.557 1.557 1.552 1.532 1.530 1.531 1.534 1.535 1.530 1.528 1.530 1.537 1.525   1.541 1.525    
MP4   1.562     1.535       1.539   1.534 1.535 1.540 1.533   1.544 dnf    
MP4=FULL   dnf     1.534       1.537   1.530   1.539 1.527   dnf dnf    
B2PLYP 1.559 1.551 1.551 1.544 1.535 1.534 1.535 1.534 1.535 1.534 1.532 1.532 1.535 1.531   1.537 1.531    
B2PLYP=FULL 1.559 1.551 1.551 1.544 1.534 1.533 1.534 1.534 1.534 1.533 1.531 1.532 1.534 1.530   1.536 1.530    
B2PLYP=FULLultrafine 1.559 1.551 1.551 1.544 1.534 1.533 1.534 1.534 1.534 1.533 1.531 1.532 1.534 1.530   1.536 1.530    
Configuration interaction CID   1.553 1.553 1.546 1.529     1.529     1.525   1.532 1.524          
CISD   1.554 1.554 1.546 1.529     1.530     1.525   1.532 dnf          
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.561 1.561 1.554 1.534 1.532 1.533 1.536 1.537 1.535 1.532 1.532 1.539 1.531   1.542 1.531    
QCISD(T)         1.536     1.538     1.534 1.535 1.541 1.533   1.545 dnf    
QCISD(T)=FULL         1.534   1.534       dnf   1.539 1.527   1.543 dnf    
Coupled Cluster CCD   1.560 1.560 1.554 1.534 1.532 1.533 1.535 1.537 1.534 1.531 1.531 1.538 1.530   1.542 dnf    
CCSD         1.534 1.532 1.533 1.535 1.537 1.534 1.532 1.532 1.539 1.531   1.542 dnf    
CCSD=FULL         1.532         1.529 1.527 1.531 1.537 1.524   1.540 dnf    
CCSD(T)         1.536 1.534 1.535 1.538 1.539 1.537 1.534 dnf 1.541 1.533   1.545 dnf    
CCSD(T)=FULL         1.534           dnf 1.534 1.539 1.527   1.543 dnf    
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.550 1.544 1.546 1.540 1.542 1.542     1.529
density functional LSDA                 1.512
BLYP                 1.546
B1B95                 1.523
B3LYP 1.562 1.554 1.557 1.550 1.550 1.550     1.534
B3LYPultrafine                 1.534
B3PW91                 1.528
mPW1PW91                 1.526
M06-2X                 dnf
PBEPBE                 1.537
PBEPBEultrafine                 1.536
PBE1PBE                 1.525
HSEh1PBE                 1.525
TPSSh                 1.535
wB97X-D 1.554 1.548 1.548 1.542 1.544 1.544     1.528
B97D3                 1.537
Moller Plesset perturbation MP2 1.576 1.551 1.568 1.543 1.567 1.567     1.527
MP2=FULL                 1.526
MP3                 1.531
MP3=FULL                 1.529
MP4                 1.533
MP4=FULL                 dnf
B2PLYP                 1.531
B2PLYP=FULL                 1.530
B2PLYP=FULLultrafine                 1.530
Configuration interaction CID                 1.524
CISD                 1.524
Quadratic configuration interaction QCISD                 1.531
QCISD(T)                 1.534
QCISD(T)=FULL                 1.531
Coupled Cluster CCD                 1.530
CCSD                 1.531
CCSD=FULL                 1.528
CCSD(T)                 1.533
CCSD(T)=FULL                 1.531
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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