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Geometry Comparison

SiO (Silicon monoxide)


distance is atom 1 (Si) to atom 2 (O)

Experimental bond length is 1.510  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.571
PM3 1.466
PM6 1.400
composite G2 1.487
G3 1.487
G3B3 1.524
G3MP2 1.487
G4 1.508
CBS-Q 1.487

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 cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.475 1.536 1.496 1.555 1.487 1.487 1.492 1.483 1.483 1.479 1.478 1.494 1.506 1.484 1.480 1.511 1.485 1.480 1.477 1.478 1.503 1.478 1.480 1.510 1.485
density functional LSDA 1.541 1.580 1.535 1.598 1.527 1.527 1.531 1.523 1.523 1.515     1.545 1.520   1.549       1.512     1.514    
BLYP 1.554 1.595 1.551 1.614 1.544 1.544 1.549 1.540 1.540 1.532 1.531 1.549 1.561 1.538   1.565 1.538     1.531     1.532 1.565 1.538
B1B95 1.523 1.525 1.525 1.586 1.517 1.517 1.521 1.513 1.513 1.507 1.505 1.522 1.535 1.512   1.539 1.513     1.505     1.507 1.538 1.512
B3LYP 1.531 1.575 1.532 1.593 1.524 1.524 1.529 1.520 1.520 1.513 1.512 1.529 1.541 1.519 1.513 1.546 1.520 1.513 1.511 1.512 1.538 1.512 1.513 1.545 1.519
B3LYPultrafine   1.575     1.524 1.524 1.529 1.520   1.513 1.512 1.529 1.541 1.519   1.546 1.520     1.512     1.513 1.545 1.519
B3PW91 1.530 1.575 1.531 1.592 1.522 1.522 1.526 1.518 1.518 1.512 1.510 1.527 1.540 1.517   1.544 1.518     1.510     1.511 1.543 1.517
mPW1PW91 1.525 1.571 1.527 1.588 1.518 1.518 1.522 1.514 1.514 1.508 1.506 1.523 1.536 1.513   1.540 1.514     1.506     1.508 1.539 1.514
M06-2X 1.511 1.558 1.518 1.577 1.511 1.511 1.516 1.508 1.508 1.503 1.502 1.517 1.528 1.509   1.533 1.509     1.503     1.504 1.533 1.509
PBEPBE 1.552 1.595 1.550 1.613 1.541 1.541 1.546 1.538 1.538 1.530 1.529 1.546 1.560 1.535   1.563 1.536   1.527 1.528     1.530 1.563 1.536
PBEPBEultrafine   1.595     1.541 1.541 1.546 1.538   1.530 1.529 1.546 1.560 1.535   1.563 1.536     1.528     1.530 1.563 1.536
PBE1PBE 1.525 1.528 1.528 1.589 1.519 1.519 1.523 1.515 1.515 1.509 1.507 1.525 1.538 1.514   1.541 1.515     1.507     1.509 1.541 1.515
HSEh1PBE 1.526 1.572 1.529 1.590 1.519 1.519 1.524 1.516 1.516 1.509 1.508 1.525 1.538 1.514   1.542 1.515     1.508     1.509 1.541 1.515
TPSSh 1.537 1.581 1.538 1.598 1.528 1.528 1.532 1.524 1.524 1.518 1.516 1.533 1.546 1.523 1.517 1.550 1.523 1.518   1.516     1.517 1.549 1.523
wB97X-D 1.521 1.567 1.524 1.583 1.515 1.515 1.519 1.511 1.511 1.505 1.504 1.521 1.533 1.511 1.505 1.537 1.511 1.505   1.504     1.505 1.537 1.511
B97D3 1.550 1.592 1.546 1.610 1.537 1.537 1.541 1.533 1.533 1.525 1.523 1.541 1.555 1.530 1.525 1.558 1.531 1.525   1.523     1.524 1.558 1.531
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.550 1.612 1.553 1.630 1.542 1.542 1.548 1.532 1.532 1.531 1.528 1.547 1.562 1.534 1.529 1.572 1.538 1.530 1.527 1.531 1.559 1.528 1.532 1.571 1.538
MP2=FULL 1.550 1.613 1.553 1.630 1.542 1.542 1.548 1.532 1.532 1.527 1.525 1.546 1.561 1.532 1.523 1.571 1.533 1.523 1.523 1.524 1.559 1.524 1.528 1.571 1.533
MP3         1.511   1.509                         1.500     1.501    
MP3=FULL         1.509   1.513                         1.495     1.498    
MP4         1.569     1.557           1.552           1.546     1.547    
MP4=FULL                                       1.540     1.544    
B2PLYP 1.543 1.594 1.543 1.614 1.533 1.533 1.538 1.527 1.527 1.521 1.520 1.538 1.552 1.526   1.558 1.528     1.520     1.522 1.557 1.528
B2PLYP=FULL 1.544 1.594 1.543 1.614 1.533 1.533 1.538 1.527 1.527 1.520 1.519 1.538 1.552 1.526   1.557 1.527     1.519     1.521 1.557 1.526
B2PLYP=FULLultrafine 1.544 1.594 1.543 1.614 1.533 1.533 1.538 1.527 1.527 1.520 1.519 1.538 1.552 1.526   1.557 1.527     1.519     1.521 1.557 1.526
Configuration interaction CID   1.564 1.519 1.584 1.512     1.502     1.498   1.529 1.504           1.499     1.500 1.537 1.506
CISD   1.572 1.526 1.592 1.516     1.506     1.500   1.534 1.507           1.502     1.503 1.541 1.509
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.595 1.544 1.621 1.523 1.532 1.537 1.521 1.522 1.519 1.514 1.536 1.553 1.515   1.560 1.523   1.514 1.516     1.517 1.560 1.523
QCISD(T)         1.538     1.528     1.522 1.542 1.559 1.529   1.567 1.531     1.524     1.525 1.566 1.531
QCISD(T)=FULL         1.537   1.541       1.520   1.559 1.527 1.517 1.566 1.527 1.516   1.519     1.522 1.565 1.526
Coupled Cluster CCD   1.571 1.525 1.591 1.514 1.519 1.524 1.509 1.509 1.508 1.505 1.522 1.536 1.511   1.546 1.514     1.507 1.534 1.505 1.508 1.546 1.514
CCSD         1.524 1.524 1.528 1.514 1.514 1.512 1.509 1.527 1.542 1.515 1.509 1.551 1.517 dnf   1.510     1.511 1.550 1.517
CCSD=FULL         1.524         1.509 1.506 1.527 1.542 1.513 1.504 1.550 1.513 1.503   1.505     1.508 1.550 1.513
CCSD(T)   1.597     1.535 1.535 1.539 1.525 1.525 1.523 1.520 1.539 1.556 1.527 1.520 1.564 1.529 1.521 1.519 1.522 1.553 1.520 1.523 1.563 1.529
CCSD(T)=FULL         1.535           1.518 1.538 1.555 1.524 1.515 1.563 1.525 1.514   1.516 1.553 1.517 1.520 1.563 1.524
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 cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ 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 1.494 1.549 1.494 1.526 1.542     1.479
density functional BLYP                 1.531
B1B95 1.588 1.527             1.506
B3LYP 1.591 1.530 1.589 1.530 1.564 1.578     1.513
B3LYPultrafine                 1.513
B3PW91                 1.511
mPW1PW91                 1.507
M06-2X                 1.503
PBEPBE                 1.529
PBEPBEultrafine                 1.529
PBE1PBE                 1.508
HSEh1PBE                 1.508
TPSSh                 1.517
wB97X-D 1.582 1.524 1.581 1.524 1.555 1.568     1.504
B97D3                 1.524
Moller Plesset perturbation MP2 1.630 1.548 1.627 1.548 1.600 1.614     1.529
MP2=FULL                 1.527
B2PLYP                 1.520
B2PLYP=FULL                 1.520
B2PLYP=FULLultrafine                 1.520
Configuration interaction CID                 1.499
CISD                 1.502
Quadratic configuration interaction QCISD                 1.516
QCISD(T)                 1.524
QCISD(T)=FULL                 1.522
Coupled Cluster CCD                 1.506
CCSD                 1.510
CCSD=FULL                 1.508
CCSD(T)                 1.521
CCSD(T)=FULL                 1.519
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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