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

Geometry Comparison

SiO (Silicon monoxide)


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

Experimental bond length is 1.510  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.466
PM6 1.400
composite G2 1.487
G3 1.487
G3B3 1.524
G4 1.508
CBS-Q 1.487

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 1.475 1.536 1.496 1.555 1.487 1.487 1.492 1.483 1.483 1.479 1.478 1.493 1.506 1.485 1.480 1.511 1.485 1.480 1.477 1.503 1.478
density functional LSDA 1.541 1.580 1.535 1.598 1.527 1.527 1.531 1.523 1.523 1.515     1.545 1.520   1.549          
SVWN   1.580     1.527   1.531                            
BLYP 1.554 1.595 1.551 1.614 1.544 1.544 1.549 1.540 1.540 1.531     1.561 1.537   1.565          
B1B95 1.526 1.571 1.527 1.588 1.516 1.519 1.523 1.515 1.515 1.509     1.537 1.512   1.538          
B3LYP 1.531 1.575 1.532 1.593 1.524 1.524 1.529 1.520   1.513 1.512 1.529 1.541 1.519 1.513 1.546 1.520 1.513 1.511 1.538 1.512
B3LYPultrafine         1.524                       1.513        
B3PW91   1.575 1.531 1.592 1.522 1.522 1.526 1.518   1.512     1.540 1.517   1.544          
mPW1PW91   1.571   1.588 1.518 1.518 1.522 1.514 1.514 1.508     1.536 1.513   1.540          
M06-2X         1.511                                
PBEPBE   1.595     1.541 1.541 1.546 1.538 1.538 1.530 1.528   1.560 1.535     1.536   1.527    
PBEPBEultrafine         1.541                                
PBE1PBE         1.519                                
HSEh1PBE         1.519                                
TPSSh         1.520   1.523             1.516              
Moller Plesset perturbation MP2   1.612 1.553 1.630 1.530 1.543 1.548 1.533 1.533 1.531   1.547 1.562 1.524 1.529 1.572 1.538 1.530 1.527 1.559 1.528
MP2=FULL   1.612     1.530 1.542 1.548 1.532         1.561 1.521 1.523 1.571     1.523 1.559 1.524
MP3         1.511   1.509                            
MP3=FULL         1.509   1.513                            
MP4         1.569     1.557           1.552              
B2PLYP         1.533                 1.518              
Configuration interaction CID         1.512     1.502                          
CISD         1.516                                
Quadratic configuration interaction QCISD   1.595     1.532   1.537 1.521 1.522       1.553 1.521         1.514    
QCISD(T)         1.538     1.528                          
Coupled Cluster CCD         1.519     1.509         1.536             1.534 1.505
CCSD         1.523     1.514                          
CCSD(T)   1.597     1.535 1.535 1.539 1.525 1.525   1.520     1.527         1.519 1.553 1.520
CCSD(T)=FULL         1.535               1.555 1.524           1.553 1.517

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 1.550 1.494 1.549 1.494 1.526 1.542
density functional B1B95 1.588 1.527        
B3LYP 1.590 1.530 1.589 1.530 1.564 1.578
Moller Plesset perturbation MP2 1.630 1.548 1.626 1.548 1.600 1.614
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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