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

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 PM3 1.488
PM6 1.471
composite G2 1.468
G3 1.468
G3B3 1.481
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
hartree fock HF 1.423 1.474 1.467 1.481 1.468 1.468 1.467 1.466 1.468 1.469 1.468 1.473 1.478 1.471 1.468 1.478 1.471 1.468 1.468
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      
SVWN   1.502     1.494   1.492                        
BLYP 1.456 1.499 1.490 1.505 1.492 1.490 1.489 1.487 1.487 1.487     1.500 1.487   1.497      
B1B95 1.443 1.486 1.479 1.491 1.479 1.480 1.479 1.477 1.478 1.478     1.489 1.477   1.486      
B3LYP 1.445 1.489 1.480 1.495 1.481 1.480 1.480 1.477   1.478 1.475 1.482 1.490 1.478 1.475 1.488 1.478 1.475 1.475
B3LYPultrafine         1.481                 1.478     1.479    
B3PW91   1.491 1.483 1.496 1.483 1.483 1.482 1.481   1.481     1.492 1.482   1.491      
mPW1PW91   1.489   1.493 1.481 1.481 1.480 1.479 1.480 1.480     1.490 1.481   1.489      
M06-2X         1.476                            
PBEPBE   1.503     1.495 1.495 1.494 1.493 1.493 1.493 1.490   1.505 1.493     1.493    
PBEPBEultrafine         1.495                            
PBE1PBE         1.484                            
HSEh1PBE         1.484                            
TPSSh         1.479   1.478             1.479          
Moller Plesset perturbation MP2   1.489 1.476 1.497 1.480 1.469 1.468 1.473 1.468     1.473 1.482 1.473   1.482 1.473   1.470
MP2=FULL   1.489     1.480 1.468 1.467 1.473         1.481 1.469         1.465
MP3         1.482   1.469                        
MP3=FULL         1.484   1.467                        
MP4         1.485     1.480                      
B2PLYP         1.478                 1.475          
B2PLYP=FULLultrafine         1.478                            
Configuration interaction CID         1.480     1.474                      
CISD         1.480                            
Quadratic configuration interaction QCISD   1.498     1.485   1.470 1.480 1.470       1.484            
QCISD(T)         1.487     1.482                      
Coupled Cluster CCD         1.485     1.479         1.484            
CCSD         1.485     1.480                      
CCSD(T)         1.487 1.472   1.481                      

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 1.489 1.480 1.485 1.481 1.464 1.471
density functional B1B95 1.503 1.494        
B3LYP 1.501 1.492 1.501 1.494 1.478 1.485
Moller Plesset perturbation MP2 1.505 1.492 1.500 1.491 1.478 1.485
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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