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Geometry Comparison

SiH3Cl (chlorosilane)


distance is atom 1 (Si) to atom 3 (H)

Experimental bond length is 1.475  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.461
PM3 1.488
PM6 1.471
composite G2 1.468
G3 1.468
G3B3 1.482
G4 1.479
CBS-Q 1.468

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 cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.422 1.475 1.467 1.481 1.468 1.469 1.468 1.466 1.469 1.469 1.468 1.473 1.478 1.471 1.468 1.478 1.471 1.468 1.468 1.469   1.478 1.471
density functional LSDA 1.450 1.502 1.494 1.506 1.494 1.493 1.492 1.490 1.491 1.491     1.503 1.490   1.500     1.487 1.488      
BLYP 1.456 1.499 1.490 1.505 1.492 1.490 1.489 1.487 1.487 1.487 1.484 1.490 1.500 1.487   1.497 1.486   1.483 1.485   1.496 1.486
B1B95 1.442 1.479 1.479 1.490 1.479 1.479 1.478 1.476 1.477 1.477 1.474 1.480 1.488 1.477   1.486 1.477   1.474 1.475   1.486 1.477
B3LYP 1.445 1.489 1.480 1.495 1.482 1.481 1.480 1.477 1.478 1.478 1.475 1.482 1.490 1.478 1.475 1.488 1.478 1.475 1.475 1.476   1.487 1.478
B3LYPultrafine   1.489     1.482 1.481 1.480 1.477   1.478 1.475 1.482 1.490 1.478   1.488 1.478   1.475 1.476   1.487 1.478
B3PW91 1.446 1.491 1.483 1.496 1.483 1.483 1.482 1.481 1.482 1.481 1.479 1.485 1.492 1.482   1.491 1.482   1.479 1.480   1.490 1.482
mPW1PW91 1.444 1.489 1.481 1.493 1.481 1.481 1.480 1.480 1.480 1.480 1.478 1.484 1.490 1.481   1.489 1.481   1.478 1.479   1.488 1.480
M06-2X 1.435 1.478 1.471 1.487 1.476 1.476 1.475 1.471 1.472 1.474 1.470 1.476 1.484 1.472   1.482 1.472   1.470 1.471   1.482 1.472
PBEPBE 1.456 1.503 1.495 1.508 1.495 1.494 1.494 1.492 1.493 1.493 1.490 1.496 1.504 1.493   1.502 1.493   1.490 1.491   1.501 1.493
PBEPBEultrafine   1.503     1.495 1.494 1.494 1.492   1.493 1.490 1.496 1.504 1.493   1.502 1.493   1.490 1.491   1.501 1.493
PBE1PBE 1.444 1.484 1.484 1.496 1.484 1.484 1.483 1.482 1.482 1.482 1.480 1.486 1.493 1.483   1.491 1.483   1.480 1.481   1.491 1.483
HSEh1PBE 1.445 1.491 1.483 1.496 1.484 1.483 1.483 1.481 1.482 1.482 1.480 1.486 1.493 1.483   1.491 1.483   1.480 1.481   1.491 1.482
TPSSh 1.443 1.486 1.478 1.490 1.478 1.478 1.477 1.478 1.478 1.477 1.476 1.481 1.487 1.479 1.476 1.486 1.478 1.476 1.476 1.477   1.486 1.478
wB97X-D 1.442 1.487 1.481 1.491 1.479 1.479 1.479 1.477 1.478 1.478 1.475 1.482 1.489 1.479 1.475 1.487 1.478 1.475 1.475 1.476   1.487 1.478
B97D3 1.455 1.497 1.489 1.501 1.489 1.487 1.486 1.486 1.486 1.485 1.483 1.489 1.497 1.486 1.482 1.495 1.485 1.482 1.482 1.483   1.494 1.485
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 cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.437 1.489 1.476 1.497 1.479 1.469 1.468 1.473 1.469 1.471 1.471 1.473 1.482 1.473 1.470 1.483 1.473 1.471 1.470 1.470   1.482 1.473
MP2=FULL 1.437 1.489 1.476 1.497 1.479 1.468 1.467 1.473 1.468 1.469 1.468 1.472 1.482 1.469 1.458 1.479 1.470 1.457 1.465 1.466 1.467 1.479 1.470
MP3         1.482   1.468       1.472 1.473 1.483 1.474         1.471 1.471   1.484 1.475
MP3=FULL   1.494 1.479 1.502 1.482 1.468 1.467 1.477 1.467 1.469 1.470 1.472 1.482 1.471   1.481 1.471   1.466 1.468   1.480 1.471
MP4   1.497     1.485     1.480 1.470   1.475 1.475 1.485 1.477   1.486 1.477   1.474 1.474   1.486 1.477
MP4=FULL   1.497     1.485       1.469   1.472   1.484 1.473   1.483 1.474   1.469 1.471   1.483 1.473
B2PLYP 1.440 1.486 1.476 1.493 1.478 1.474 1.474 1.473 1.473 1.474 1.472 1.477 1.485 1.475   1.484 1.474   1.471 1.472   1.483 1.474
B2PLYP=FULL 1.440 1.486 1.476 1.493 1.478 1.474 1.473 1.473 1.473 1.473 1.471 1.476 1.485 1.473   1.483 1.473   1.470 1.471   1.482 1.473
B2PLYP=FULLultrafine 1.440 1.486 1.476 1.493 1.478 1.474 1.473 1.473 1.473 1.473 1.471 1.476 1.485 1.473   1.483 1.473   1.470 1.471 1.471 1.482 1.473
Configuration interaction CID   1.493 1.477 1.502 1.480     1.475     1.469   1.480 1.470         1.468 1.468   1.480 1.471
CISD   1.494 1.477 1.502 1.480     1.475     1.469   1.480 1.471         1.468 1.468   1.480 1.471
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 cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.498 1.482 1.507 1.486 1.471 1.470 1.480 1.470 1.473 1.474 1.475 1.485 1.476   1.486 1.476   1.473 1.474   1.485 1.477
QCISD(T)         1.487     1.482     1.476 1.476 1.486 1.478   1.487 1.478   1.475 1.475   1.487 1.478
QCISD(T)=FULL         1.486   1.470       1.473   1.485 1.474 1.463 1.484 1.475 1.461 1.470 1.472   1.484 1.474
Coupled Cluster CCD   1.498 1.482 1.506 1.485 1.470 1.469 1.480 1.469 1.472 1.474 1.474 1.484 1.476   1.485 1.476   1.473 1.473   1.485 1.476
CCSD         1.485 1.471 1.470 1.480 1.470 1.473 1.474 1.475 1.484 1.476 1.473 1.486 1.476 1.473 1.473 1.473   1.485 1.477
CCSD=FULL         1.485         1.470 1.471 1.473 1.484 1.472 1.461 1.482 1.473 dnf 1.468 1.470   1.482 1.473
CCSD(T)         1.487 1.472 1.471 1.481 1.471 1.474 1.476 1.476 1.486 1.478 1.475 1.487 1.478 1.475 1.474 1.475   1.487 1.478
CCSD(T)=FULL         1.486           1.473 1.475 1.485 1.474 1.463 1.484 1.474 1.461 1.470 1.472   1.484 1.474
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 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 1.489 1.481 1.485 1.481 1.464 1.471     1.468
density functional BLYP                 1.484
B1B95 1.503 1.494             1.474
B3LYP 1.501 1.492 1.501 1.494 1.478 1.485     1.476
B3LYPultrafine                 1.476
B3PW91                 1.479
mPW1PW91                 1.478
M06-2X                 1.470
PBEPBE                 1.490
PBEPBEultrafine                 1.490
PBE1PBE                 1.480
HSEh1PBE                 1.480
TPSSh                 1.476
wB97X-D 1.501 1.494 1.500 1.496 1.477 1.482     1.476
B97D3                 1.483
Moller Plesset perturbation MP2 1.505 1.492 1.500 1.491 1.479 1.485     1.470
MP2=FULL                 1.466
MP3                 1.471
MP3=FULL                 1.468
MP4                 1.473
MP4=FULL                 1.470
B2PLYP                 1.471
B2PLYP=FULL                 1.470
B2PLYP=FULLultrafine                 1.470
Configuration interaction CID                 1.467
CISD                 1.467
Quadratic configuration interaction QCISD                 1.473
QCISD(T)                 1.474
QCISD(T)=FULL                 1.471
Coupled Cluster CCD                 1.472
CCSD                 1.473
CCSD=FULL                 1.470
CCSD(T)                 1.474
CCSD(T)=FULL                 1.471
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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