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

Geometry Comparison

SiH (Silylidyne)


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

Experimental bond length is 1.520  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.508
PM6 1.550
composite G2 1.515
G3 1.515
G3B3 1.539
G4 1.532
CBS-Q 1.515

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 1.470 1.540 1.511 1.551 1.515 1.516 1.516 1.515 1.517 1.515 1.514 1.522 1.528 1.519 1.515 1.528 1.519 1.514 1.514 1.528 1.516
ROHF   1.541 1.511   1.515 1.516 1.516 1.515         1.528 1.519              
density functional LSDA 1.511 1.580 1.547 1.590 1.553 1.552 1.551 1.549 1.549 1.546     1.561 1.545   1.558          
SVWN   1.580         1.551                            
BLYP 1.521 1.578 1.547 1.589 1.554 1.552 1.551 1.549 1.548 1.545     1.561 1.545   1.557          
B1B95 1.501 1.561 1.532 1.571 1.535 1.536 1.535 1.534 1.534 1.531     1.545 1.531   1.542          
B3LYP 1.505 1.563 1.533 1.575 1.539 1.538 1.537 1.535   1.532 1.528 1.538 1.548 1.533 1.528 1.545 1.533 1.527 1.529 1.546 1.530
B3LYPultrafine         1.539                       1.531        
B3PW91   1.565 1.535 1.575 1.538 1.538 1.537 1.537   1.533     1.548 1.535   1.546          
mPW1PW91   1.562   1.571 1.535 1.535 1.534 1.534 1.534 1.531     1.545 1.533   1.543          
M06-2X         1.526                                
PBEPBE   1.581     1.554 1.553 1.552 1.552 1.551 1.548 1.545   1.562 1.549     1.548   1.544    
PBEPBEultrafine         1.554                                
PBE1PBE         1.538                                
HSEh1PBE         1.539                                
TPSSh         1.533   1.531             1.531              
Moller Plesset perturbation MP2   1.558 1.520 1.570 1.526 1.517 1.515 1.522 1.517 1.515   1.522 1.533 1.520 1.516 1.534 1.520 1.516 1.517 1.531 1.517
MP2=FULL   1.558     1.526 1.516 1.515 1.523         1.532   1.503 1.531     1.514 1.532 1.515
MP3         1.533   1.518                            
MP3=FULL         1.533   1.516                            
MP4   1.571     1.537     1.534           1.527              
B2PLYP         1.531                 1.526              
Configuration interaction CID         1.535     1.533           1.524              
CISD   1.573     1.536                 1.525              
Quadratic configuration interaction QCISD   1.575 1.589   1.538 1.522 1.521 1.536 1.522       1.539 1.527         1.524    
QCISD(T)         1.540 1.524 1.523 1.538         1.540 1.529              
Coupled Cluster CCD   1.572     1.537 1.521 1.520 1.535         1.537 1.526           1.536 1.522
CCSD         1.538 1.523 1.521 1.536         1.539 1.527              
CCSD(T)   1.576     1.540   1.522 1.538 1.524   1.526   1.540 1.529         1.525 1.539 1.525
CCSD(T)=FULL         1.540               1.539 1.526           1.539 1.523

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 1.565 1.532 1.555 1.532 1.525 1.538
density functional B1B95 1.590 1.554        
B3LYP 1.588 1.552 1.583 1.552 1.547 1.559
Moller Plesset perturbation MP2 1.586 1.544 1.577 1.543 1.543 1.554
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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