return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Comparisons > Bonds, angles OR Comparisons > Geometry > Bonds, angles

Geometry Comparison

SiH2Cl2 (dichlorosilane)


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

Experimental bond length is 1.480  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.461
PM3 1.486
PM6 1.457
composite G2 1.460
G3 1.460
G3B3 1.478
G3MP2 1.460
G4 1.474
CBS-Q 1.460

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-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF 1.424 1.465 1.460 1.473 1.460 1.461 1.460 1.457 1.460 1.461 1.460 1.465 1.470 1.464 1.461 1.470 1.464 1.461 1.460 1.460 1.461 1.460 1.464
ROHF                                       1.460   1.460  
density functional LSDA 1.454 1.496 1.489 1.502 1.489 1.489 1.488 1.485 1.486 1.487   1.489 1.499 1.486   1.496 1.486     1.483   1.483  
BLYP 1.459 1.492 1.485 1.501 1.488 1.485 1.484 1.481 1.482 1.483   1.485 1.495 1.482   1.491 1.481     1.478   1.478  
B1B95 1.446 1.479 1.475 1.486 1.474 1.475 1.474 1.472 1.472 1.473   1.474 1.483 1.472   1.480 1.472   1.469 1.468   1.468  
B3LYP 1.448 1.482 1.475 1.489 1.476 1.475 1.474 1.471 1.472 1.473 1.470 1.476 1.485 1.473 1.469 1.482 1.472 1.469 1.469 1.469 1.471 1.469  
B3LYPultrafine   1.482     1.476 1.475 1.474 1.471       1.476 1.485 1.473   1.482 1.474     1.469   1.469  
B3PW91 1.449 1.484 1.478 1.490 1.478 1.477 1.477 1.475 1.476 1.476   1.479 1.487 1.477   1.485 1.478     1.473 1.475 1.473  
mPW1PW91 1.446 1.481 1.475 1.488 1.476 1.475 1.475 1.473 1.474 1.474   1.478 1.485 1.475   1.483 1.475     1.472   1.472  
M06-2X 1.438 1.470 1.467 1.482 1.471 1.471 1.470 1.465 1.466 1.469 1.465 1.470 1.478 1.468   1.477 1.468   1.464 1.464 1.465 1.464  
PBEPBE 1.460 1.497 1.490 1.503 1.490 1.490 1.489 1.487 1.487 1.488 1.485 1.491 1.500 1.488   1.497 1.488   1.485 1.485 1.486 1.485  
PBEPBEultrafine   1.496     1.490 1.490 1.489 1.487       1.491 1.500 1.488   1.497 1.488     1.485   1.485  
PBE1PBE 1.447 1.478 1.478 1.491 1.478 1.478 1.477 1.475 1.476 1.477   1.480 1.487 1.478   1.486 1.478     1.475   1.475  
HSEh1PBE 1.447 1.484 1.478 1.491 1.478 1.478 1.477 1.475 1.476 1.476   1.480 1.487 1.477   1.486 1.477     1.474   1.474  
TPSSh 1.446 1.478 1.472 1.485 1.474 1.472 1.473 1.471 1.472 1.472   1.476 1.482 1.474 1.470 1.480 1.473 1.470   1.470   1.470  
wB97X-D 1.444 1.478 1.475 1.484 1.475 1.473 1.472 1.470 1.472 1.472   1.475 1.483 1.473 1.469 1.481 1.473 1.469   1.470   1.470  
B97D3   1.490     1.483   1.481   1.480   1.477 1.484   1.481     1.480     1.476   1.476 1.480
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-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.440 1.481 1.471 1.491 1.476 1.464 1.463 1.467 1.462 1.467   1.467 1.476 1.468 1.465 1.477 1.469 1.465 1.464 1.465 1.465 1.465  
MP2=FULL 1.432 1.481 1.471 1.491 1.476 1.463 1.462 1.467 1.461 1.464   1.466 1.476 1.464 1.453 1.474 1.464 1.450 1.460 1.460 1.461 1.460  
MP3         1.477   1.464         1.466 1.476 1.468           1.465   1.465  
MP3=FULL   1.486 1.473 1.496 1.479 1.463 1.462 1.470 1.461 1.463   1.465 1.476 1.465   1.474 1.465     1.460   1.460  
MP4   1.489     1.480       1.464     1.469 1.479 1.471   1.480 1.472     1.468   1.468  
MP4=FULL   1.489     1.480       1.463       1.478 1.468   1.477 1.468     1.463   1.463  
B2PLYP 1.442 1.479 1.471 1.487 1.474 1.469 1.468 1.467 1.467 1.469   1.471 1.479 1.470   1.478 1.469   1.466 1.466 1.467 1.466  
B2PLYP=FULL 1.442 1.481 1.471 1.487 1.473 1.469 1.468 1.467 1.466 1.468   1.470 1.479 1.468   1.477 1.468     1.464   1.464  
B2PLYP=FULLultrafine 1.443 1.479 1.471 1.487 1.473 1.469 1.468 1.467 1.466 1.468   1.470 1.479 1.468   1.477 1.468     1.464   1.464  
Configuration interaction CID   1.484 1.469 1.494 1.472     1.465                       1.459   1.459  
CISD   1.484 1.469 1.494 1.472     1.465                       1.460   1.460  
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-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.490 1.477 1.501 1.482 1.466 1.465 1.473 1.463 1.468   1.468 1.478 1.471   1.479 1.471   1.467 1.467 1.467 1.467  
QCISD(T)         1.482     1.475       1.470 1.480 1.472   1.481 1.472     1.469   1.469  
QCISD(T)=FULL         1.481   1.465           1.479 1.468   1.478 1.468     1.464   1.464  
Coupled Cluster CCD   1.489 1.476 1.500 1.482 1.465 1.464 1.472 1.463 1.467   1.468 1.478 1.470   1.479 1.470     1.467   1.467  
CCSD         1.482         1.468   1.468 1.478 1.471   1.479 1.471   1.467 1.467 1.467 1.467  
CCSD=FULL         1.482         1.465   1.467 1.478 1.467   1.476 1.467   1.462 1.462 1.464 1.462  
CCSD(T)         1.482 1.467   1.475       1.470 1.480 1.472   1.481 1.472     1.469   1.469  
CCSD(T)=FULL         1.481             1.468 1.479 1.468   1.478 1.468     1.464   1.464  
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-pCVTZ aug-cc-pCVTZ 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 1.482 1.473 1.478 1.474 1.456 1.462     1.460
density functional B1B95 1.499 1.489              
B3LYP 1.497 1.486 1.496 1.488 1.472 1.478     1.470
PBEPBE                 1.486
wB97X-D 1.496 1.489 1.494 1.491 1.471 1.474      
Moller Plesset perturbation MP2 1.500 1.486 1.494 1.486 1.472 1.477     1.464
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.