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

Geometry Comparison

SiH2Cl2 (dichlorosilane)


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

Experimental bond length is 1.480  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.486
PM6 1.457
composite G2 1.460
G3 1.460
G3B3 1.477
G4 1.474

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 cc-pV(T+d)Z
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 1.460
density functional LSDA 1.454 1.496 1.489 1.502 1.489 1.489 1.488 1.485 1.486 1.487     1.499 1.486   1.496    
SVWN   1.496     1.489   1.488                      
BLYP 1.459 1.492 1.485 1.501 1.487 1.485 1.484 1.481 1.482 1.483     1.495 1.482   1.491    
B1B95 1.446 1.479 1.475 1.486 1.474 1.475 1.474 1.471 1.472 1.473     1.483 1.472   1.480    
B3LYP 1.448 1.482 1.475 1.489 1.476 1.475 1.474 1.471   1.473 1.470 1.476 1.485 1.473   1.482 1.472 1.469
B3LYPultrafine         1.476   1.474             1.473     1.474  
B3PW91   1.484 1.478 1.490 1.478 1.477 1.477 1.475   1.476     1.487 1.477   1.485    
mPW1PW91   1.481 1.475 1.488 1.476 1.475 1.475 1.473 1.474 1.474     1.485 1.475   1.483    
M06-2X         1.471                          
PBEPBE   1.497     1.490 1.490 1.489 1.487 1.487 1.488 1.485   1.500 1.488     1.488  
PBEPBEultrafine         1.490                          
PBE1PBE         1.478                          
HSEh1PBE         1.478                          
TPSSh         1.474   1.473             1.474        
Moller Plesset perturbation MP2   1.481 1.471 1.491 1.476 1.464 1.463 1.467 1.462 1.466   1.467 1.476 1.468   1.477   1.464
MP2=FULL   1.481 1.471 1.491 1.476 1.463 1.462 1.467         1.476 1.464       1.460
MP3         1.477   1.464                      
MP3=FULL         1.479   1.462                      
MP4   1.489     1.480                          
B2PLYP         1.473                 1.470        
B2PLYP=FULLultrafine         1.473                          
Configuration interaction CID     1.469 1.494 1.472     1.465                    
CISD     1.469 1.494 1.472     1.465                    
Quadratic configuration interaction QCISD   1.490 1.477 1.501 1.480 1.466   1.473 1.463       1.478          
Coupled Cluster CCD   1.489 1.476 1.500 1.480 1.465   1.472         1.478          
CCSD         1.480                          
CCSD(T)         1.482                          

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 1.482 1.473 1.478 1.474 1.456 1.462
density functional B1B95 1.499 1.489        
B3LYP 1.497 1.486 1.496 1.488 1.472 1.478
Moller Plesset perturbation MP2 1.500 1.486 1.494 1.486 1.472 1.477
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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