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

Geometry Comparison

C3H6 (Cyclopropane)


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

Experimental bond length is 1.501  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.499
PM6 1.516
composite G2 1.497
G3 1.497
G3B3 1.509
G4 1.506
CBS-Q 1.501

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 1.503 1.513 1.513 1.505 1.497 1.497 1.499 1.499 1.499 1.497 1.496 1.496 1.497 1.500 1.496 1.496 1.502 1.496 1.499
density functional LSDA 1.516 1.511 1.511 1.506 1.497 1.496 1.498 1.494 1.494 1.495 1.490 1.490 1.491 1.498 1.490   1.499 1.490  
SVWN 1.517 1.511 1.511 1.506 1.496 1.496 1.498 1.493 1.493 1.494 1.490 1.490 1.491 1.498 1.490   1.499 1.490  
BLYP 1.543 1.539 1.539 1.532 1.521 1.521 1.524 1.520 1.520 1.519 1.517 1.517 1.518 1.523 1.516   1.525 1.517  
B1B95 1.517 1.517 1.517 1.510 1.498 1.499 1.502 1.499 1.499 1.498 1.495 1.495 1.495 1.501 1.495   1.501 1.495  
B3LYP 1.528 1.525 1.525 1.518 1.509 1.508 1.511 1.508   1.507 1.504 1.504 1.505 1.510 1.504   1.512 1.505 1.510
B3LYPultrafine 1.528 1.525 1.525 1.518 1.509 1.508 1.511 1.508 1.508 1.507 1.504 1.504 1.505 1.511 1.504   1.512 1.504  
B3PW91   1.521 1.521 1.514 1.504 1.504 1.505 1.503   1.502 1.500 1.500 1.501 1.506 1.500   1.507 1.500  
mPW1PW91   1.518   1.511 1.501 1.501 1.503 1.501 1.501 1.500 1.498 1.498 1.499 1.503 1.497   1.505 1.498  
M06-2X 1.515 1.521 1.521 1.511 1.501 1.501 1.503 1.502 1.502 1.500 1.499 1.499 1.500 1.503 1.498   1.505 1.499  
PBEPBE   1.531     1.512 1.512 1.514 1.511 1.511 1.511 1.508 1.508 1.509 1.514 1.508     1.508 1.514
PBEPBEultrafine 1.531 1.532 1.532 1.523 1.513 1.512 1.515 1.511 1.511 1.511 1.509 1.508 1.509 1.514 1.508   1.516 1.509  
PBE1PBE 1.517 1.518 1.518 1.511 1.501 1.501 1.503 1.501 1.501 1.500 1.498 1.497 1.498 1.503 1.497   1.504 1.498  
HSEh1PBE 1.517 1.517 1.517 1.511 1.501 1.501 1.502 1.501 1.500 1.500 1.498 1.497 1.498 1.503 1.497   1.504 1.497  
TPSSh         1.507   1.508               1.503        
Moller Plesset perturbation MP2   1.530 1.530 1.527 1.503 1.502 1.505 1.509 1.509 1.504 1.503 1.503 1.503 1.514 1.504   1.519 1.505 1.515
MP2=FULL 1.529 1.530 1.530 1.526 1.502 1.500 1.503 1.507   1.500 1.499 1.499 1.502 1.513 1.498   1.517 1.499  
MP3 1.535 1.532 1.532 1.527 1.505 1.504 1.507 1.511 1.511 1.507 1.505 1.505 1.505 1.517 1.506   1.521 1.506  
MP3=FULL         1.503   1.504                        
MP4 1.537 1.539 1.539 1.532 1.510 1.508 1.511 1.515 1.516 1.511 1.510 1.510 1.510 1.520 1.510   1.525 1.511  
MP4=FULL 1.537 1.538 1.538 1.532 1.508 1.506 1.509 1.513 1.514 1.506 1.505 1.505 1.509 1.519 1.504   1.524 1.505  
B2PLYP         1.506                            
B2PLYP=FULLultrafine         1.506                            
Configuration interaction CID 1.530 1.526 1.526 1.521 1.500 1.498 1.500 1.504 1.504 1.499 1.497 1.496 1.498 1.509 1.497   1.511 1.497  
CISD 1.530   1.527 1.522 1.501   1.501 1.504 1.504 1.499 1.497 1.497 1.499 1.509 1.497   1.512 1.498  
Quadratic configuration interaction QCISD 1.538 1.536 1.536 1.531 1.507   1.508 1.512 1.512 1.507 1.505 1.505 1.506 1.517 1.506   1.521 1.506  
QCISD(T) 1.539 1.540 1.540 1.534 1.510 1.509 1.512 1.515 1.516 1.511 1.510 1.510 1.511 1.521 1.510   1.526 1.511  
QCISD(TQ) 1.539 1.540 1.540 1.534 1.510 1.509 1.511 1.515 1.516 1.511 1.510   1.510 1.521     1.526    
Coupled Cluster CCD 1.538 1.534 1.534 1.529 1.506 1.504 1.507 1.510 1.511 1.506 1.504 1.504 1.505 1.516 1.504   1.520 1.505  
CCSD 1.538 1.536 1.536 1.530 1.507 1.505 1.508 1.511 1.512 1.507 1.505 1.505 1.506 1.517 1.505   1.521 1.506  
CCSD=FULL 1.538 1.536 1.536 1.530 1.505 1.504 1.506 1.509 1.510 1.502 1.501   1.505 1.516     1.519 1.500  
CCSD(T) 1.539 1.540 1.540 1.534 1.510 1.509 1.511 1.515 1.516 1.511 1.510 1.509 1.510 1.521 1.510   1.526 1.511  
CCSD(T)=FULL 1.538 1.540 1.540 1.533 1.508 1.507 1.510 1.513 1.514 1.506 1.505 1.505 1.509 1.519 1.504   1.524 1.505  

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 1.531 1.520 1.524 1.510 1.519 1.519
density functional LSDA 1.546 1.533 1.537 1.520 1.520 1.520
SVWN 1.546 1.533 1.537 1.520 1.520 1.520
BLYP 1.561 1.547 1.553 1.536 1.546 1.547
B1B95 1.539 1.526 1.527 1.511 1.521 1.521
B3LYP 1.549 1.535 1.541 1.524 1.533 1.533
B3LYPultrafine 1.549 1.535 1.541 1.524 1.533 1.533
B3PW91 1.542 1.529 1.533 1.517 1.527 1.527
mPW1PW91 1.539 1.526 1.530 1.514 1.524 1.524
M06-2X 1.536 1.525 1.526 1.510 1.525 1.525
PBEPBE 1.550 1.537 1.542 1.525 1.537 1.537
PBEPBEultrafine 1.550 1.537 1.542 1.525 1.537 1.537
PBE1PBE 1.538 1.526 1.530 1.514 1.524 1.524
HSEh1PBE 1.539 1.526 1.530 1.514 1.524 1.524
Moller Plesset perturbation MP2 1.566 1.536 1.554 1.521 1.552 1.552
MP2=FULL 1.566 1.536 1.554 1.521 1.551 1.551
MP3 1.567 1.538 1.555 1.524 1.552 1.552
MP4 1.570 1.541 1.559 1.527 1.555 1.555
MP4=FULL 1.570 1.541 1.559 1.527 1.555 1.555
Configuration interaction CID 1.558 1.530 1.546 1.516 1.543 1.543
CISD 1.559 1.531 1.547 1.516 1.544 1.543
Quadratic configuration interaction QCISD 1.569 1.539 1.557 1.524 1.554 1.554
QCISD(T) 1.572 1.542 1.560 1.528 1.557 1.557
QCISD(TQ) 1.573 1.543 1.561 1.528 1.558 1.557
Coupled Cluster CCD 1.569 1.538 1.556 1.523 1.553 1.553
CCSD 1.569 1.539 1.557 1.524 1.554 1.554
CCSD=FULL 1.569 1.539 1.557 1.524 1.554 1.553
CCSD(T) 1.572 1.542 1.560 1.528 1.557 1.557
CCSD(T)=FULL 1.572 1.542 1.560 1.528 1.557 1.556
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.