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

Geometry Comparison

SO (Sulfur monoxide)


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

Experimental bond length is 1.500  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.460
PM3 1.462
PM6 1.456
composite G2 1.465
G3 1.465
G3B3 1.518
G4 1.486
CBS-Q 1.462

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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 1.534 1.565 1.483 1.577 1.465 1.465 1.462 1.458 1.458 1.447 1.442 1.466 1.475 1.450 1.443 1.476 1.449 1.442 1.460 1.442 1.443    
ROHF   1.569 1.481 1.583 1.466 1.466 1.457 1.461 1.461     1.468 1.470 1.443 1.445 1.480 1.452 1.445 1.460        
density functional LSDA 1.608 1.535 1.535 1.639 1.517 1.517 1.515 1.511 1.511 1.497   1.517 1.530 1.500   1.528 1.499   1.493        
SVWN   1.571     1.517 1.517 1.498 1.511 1.511 1.496     1.529 1.499   1.527 1.498            
BLYP 1.631 1.654 1.566 1.669 1.545 1.545 1.542 1.540 1.540 1.523   1.545 1.557 1.527   1.554     1.507        
B1B95 1.589 1.523 1.523 1.622 1.504 1.504 1.501 1.498 1.498 1.486   1.505 1.515 1.488 1.481 1.514 1.488 1.480 1.486 1.479 1.481 1.516 1.482
B3LYP 1.602 1.624 1.537 1.638 1.518 1.518 1.515 1.512 1.512 1.497 1.488 1.501 1.529 1.501 1.493 1.528 1.500 1.492 1.494 1.490 1.489    
B3LYPultrafine         1.518             1.518 1.529 1.500   1.528 1.488            
B3PW91 1.598 1.618 1.532 1.631 1.512 1.512 1.509 1.506 1.506 1.493   1.511 1.523 1.496   1.521     1.490 1.486      
mPW1PW91 1.592 1.612 1.526 1.625 1.506 1.506 1.504 1.500 1.500 1.488   1.506 1.518 1.490   1.516 1.488   1.487        
M06-2X 1.571 1.600 1.518 1.612 1.489 1.500 1.498 1.495 1.495 1.482   1.501 1.510 1.486   1.511 1.485            
PBEPBE 1.622 1.644 1.555 1.659 1.535 1.535 1.532 1.530 1.530 1.515 1.504 1.534 1.547 1.518 1.511 1.545 1.517 1.510 1.502 1.505      
PBEPBEultrafine         1.534             1.534 1.545 1.515   1.543 1.515            
PBE1PBE 1.586 1.526 1.526 1.624 1.506 1.506 1.503 1.500 1.500 1.486   1.506 1.516 1.489   1.516 1.488            
HSEh1PBE 1.587 1.612 1.527 1.626 1.506 1.506 1.504 1.501 1.501 1.487   1.507 1.518 1.490   1.517 1.489            
TPSSh   1.629 1.542 1.641 1.503 1.520 1.501 1.515       1.520 1.531 1.492   1.530 1.502            
Moller Plesset perturbation MP2 1.667 1.700 1.586 1.761 1.553 1.553 1.551 1.540 1.540 1.524   1.515 1.568 1.526 1.491 1.570 1.527 1.491 1.498 1.515 1.492 1.535 1.492
MP2=FULL 1.667 1.700 1.586 1.761 1.551 1.551 1.549 1.539 1.539 1.519   1.523 1.566 1.523 1.489 1.568 1.522 1.488 1.497 1.512 1.487 1.534 1.490
ROMP2   1.565 1.565 1.659 1.549 1.549 1.545 1.537 1.537 1.520   1.547 1.563 1.520   1.560     1.541        
MP3         1.517   1.500         1.503 1.517 1.483                  
MP3=FULL         1.500   1.497         1.503 1.516 1.480                  
MP4   1.691     1.555     1.519 1.545     1.531 1.543 1.509   1.547 1.510   1.522 1.523      
MP4=FULL   1.629     1.527       1.519       1.541 1.506   1.545 1.505            
B2PLYP         1.506                                    
Configuration interaction CID   1.628 1.533 1.646 1.507     1.493                              
CISD   1.634 1.536 1.652 1.510     1.497                              
Quadratic configuration interaction QCISD   1.660 1.555 1.680 1.528 1.528 1.525 1.515 1.515 1.500   1.514 1.540 1.501   1.530 1.493   1.492 1.492      
QCISD(T)         1.541     1.512       1.524 1.554 1.516   1.556 1.516     1.506      
Coupled Cluster CCD   1.647 1.548 1.668 1.521 1.521 1.518 1.507 1.507 1.494   1.505 1.532 1.494   1.533 1.494   1.488 1.475 1.475    
CCSD         1.526     1.501       1.512 1.524 1.490 1.479 1.528 1.491 1.480   1.489      
CCSD=FULL         1.511             1.511 1.523 1.487 1.477 1.526 1.486 1.477          
CCSD(T)   1.644     1.540 1.523 1.521 1.511 1.511   1.489 1.522 1.553 1.514 1.503 1.555 1.515 1.503   1.504 1.493 1.532 1.491
CCSD(T)=FULL         1.538             1.522 1.534 1.497 1.500 1.537 1.497 1.500 1.513 1.501 1.488 1.531 1.489

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 1.578 1.473 1.576 1.472 1.567 1.558
density functional B1B95 1.634 1.518        
B3LYP 1.644 1.527 1.640 1.525 1.633 1.620
Moller Plesset perturbation MP2 1.774 1.563 1.767 1.562 1.757 1.746
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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