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

Geometry Comparison

SiH4 (Silane)


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 1.488
PM6 1.488
composite G2 1.475
G3 1.475
G3B3 1.486
G4 1.483
CBS-Q 1.475

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-pCVDZ cc-pCVTZ
hartree fock HF 1.422 1.487 1.475 1.492 1.475 1.476 1.476 1.475 1.477 1.475 1.475 1.481 1.486 1.478 1.475 1.487 1.478 1.475 1.475 1.485 1.476
density functional LSDA 1.446 1.507 1.496 1.510 1.496 1.496 1.496 1.495 1.495 1.493     1.506 1.493   1.504          
SVWN   1.506     1.496   1.495                            
BLYP 1.452 1.505 1.493 1.509 1.495 1.493 1.493 1.492 1.492 1.491     1.503 1.490   1.501          
B1B95 1.440 1.493 1.484 1.497 1.483 1.484 1.483 1.482 1.483 1.482     1.493 1.481   1.491          
B3LYP 1.442 1.496 1.485 1.500 1.486 1.485 1.485 1.483   1.483 1.480 1.487 1.495 1.482 1.479 1.493 1.482 1.479 1.479 1.493 1.480
B3LYPultrafine         1.486                       1.483        
B3PW91   1.498 1.488 1.501 1.488 1.487 1.486 1.487   1.486     1.497 1.486   1.495          
mPW1PW91   1.496   1.499 1.486 1.485 1.485 1.485 1.485 1.484     1.495 1.485   1.494          
M06-2X         1.482                                
PBEPBE   1.509     1.498 1.497 1.497 1.498 1.497 1.496 1.494   1.508 1.496     1.496        
PBEPBEultrafine         1.498                                
PBE1PBE         1.488                                
HSEh1PBE         1.488                                
TPSSh         1.483   1.482             1.483              
Moller Plesset perturbation MP2   1.498 1.481 1.505 1.483 1.474 1.473 1.479 1.474 1.475   1.478 1.487 1.477   1.488 1.477   1.474 1.486 1.475
MP2=FULL   1.498     1.483 1.473 1.472 1.479         1.486           1.469 1.485 1.471
MP3         1.487   1.474                            
MP3=FULL         1.488   1.471                            
MP4   1.506     1.490     1.486           1.481              
B2PLYP         1.483                 1.479              
Configuration interaction CID         1.488     1.484           1.479              
CISD   1.505     1.488                 1.479              
Quadratic configuration interaction QCISD   1.508 1.515   1.490 1.476 1.475 1.487 1.476       1.490 1.482              
QCISD(T)         1.491 1.477 1.476 1.488         1.491 1.483              
Coupled Cluster CCD   1.507     1.490 1.475 1.475 1.486         1.489 1.481           1.488 1.478
CCSD         1.490 1.476 1.475 1.487         1.490 1.482              
CCSD(T)         1.491 1.477 1.476 1.488         1.491 1.483         1.480 1.490 1.480
CCSD(T)=FULL         1.491               1.490 1.478           1.489 1.477

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 1.499 1.489 1.495 1.488 1.474 1.483
density functional B1B95 1.510 1.499        
B3LYP 1.507 1.497 1.507 1.498 1.483 1.491
Moller Plesset perturbation MP2 1.513 1.497 1.508 1.495 1.486 1.493
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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