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Geometry Comparison

H2CS (Thioformaldehyde)


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

Experimental bond length is 1.611  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.523
PM3 1.539
PM6 1.581
composite G2 1.597
G3 1.597
G3B3 1.618
G3MP2 1.597
G4 1.610
CBS-Q 1.598

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 aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.574 1.638 1.594 1.642 1.597 1.597 1.598 1.596 1.596 1.592 1.589 1.599 1.601 1.593 1.590 1.604 1.593 1.591 1.594 1.590 1.590 1.591 1.590   1.604 1.594
ROHF                                       1.590     1.590      
density functional LSDA 1.607 1.652 1.610 1.655 1.613 1.612 1.613 1.607 1.608 1.605   1.611 1.615 1.603   1.616 1.604   1.607 1.599 1.599   1.600      
BLYP 1.626 1.675 1.631 1.679 1.630 1.634 1.636 1.630 1.631 1.626 1.621 1.633 1.636 1.626   1.638 1.626   1.628 1.621 1.621   1.622   1.638 1.626
B1B95 1.601 1.649 1.608 1.652 1.607 1.609 1.610 1.606 1.606 1.603 1.597 1.607 1.612 1.601   1.612 1.601   1.602 1.599 1.599 1.600 1.599   1.612 1.601
B3LYP 1.610 1.659 1.615 1.663 1.618 1.618 1.620 1.615 1.615 1.611 1.606 1.618 1.621 1.611 1.608 1.623 1.611 1.608 1.613 1.606 1.606 1.608 1.607   1.623 1.611
B3LYPultrafine   1.658     1.618 1.618 1.619 1.615   1.611 1.606 1.617 1.621 1.611   1.623 1.609     1.606 1.606   1.607   1.623 1.611
B3PW91 1.605 1.655 1.612 1.657 1.614 1.613 1.614 1.610 1.610 1.606 1.602 1.613 1.616 1.606   1.618 1.606   1.608 1.602 1.602   1.603   1.618 1.606
mPW1PW91 1.601 1.651 1.609 1.654 1.610 1.610 1.611 1.607 1.607 1.603 1.599 1.610 1.613 1.603   1.615 1.604   1.605 1.599 1.599   1.600   1.615 1.604
M06-2X 1.594 1.646 1.606 1.649 1.606 1.606 1.607 1.604 1.604 1.600 1.597 1.606 1.610 1.600   1.611 1.600   1.603 1.597 1.597   1.598   1.612 1.601
PBEPBE 1.617 1.667 1.624 1.670 1.626 1.625 1.626 1.622 1.623 1.619 1.614 1.625 1.628 1.618   1.630 1.619   1.620 1.614 1.615   1.615   1.630 1.619
PBEPBEultrafine   1.667     1.626 1.625 1.627 1.622   1.619 1.614 1.625 1.628 1.619   1.630 1.619     1.614 1.615   1.615   1.630 1.619
PBE1PBE 1.601 1.609 1.609 1.654 1.610 1.610 1.611 1.607 1.607 1.604 1.600 1.611 1.613 1.604   1.615 1.604     1.600 1.600   1.600   1.615 1.604
HSEh1PBE 1.601 1.651 1.609 1.655 1.611 1.610 1.611 1.608 1.608 1.604 1.600 1.611 1.614 1.604   1.615 1.605   1.606 1.600 1.600   1.601   1.616 1.604
TPSSh 1.610 1.662 1.618 1.663 1.617 1.618 1.617 1.615 1.615 1.611 1.607 1.618 1.621 1.610 1.609 1.623 1.612 1.609   1.607 1.607   1.608   1.623 1.612
wB97X-D 1.603 1.649 1.608 1.652 1.610 1.610 1.610 1.607 1.606 1.604 1.598 1.609 1.610 1.603 1.600 1.616 1.603 1.600   1.599 1.599   1.599   1.615 1.603
B97D3 1.620 1.667 1.622 1.670 1.624 1.624 1.625 1.621 1.621 1.617 1.612 1.624 1.627 1.616 1.614 1.629 1.617 1.614   1.612 1.612   1.613   1.629 1.617
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 aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.624 1.676 1.622 1.680 1.616 1.616 1.617 1.613 1.614 1.612 1.609 1.619 1.625 1.614 1.609 1.631 1.612 1.609 1.617 1.610 1.611 1.616 1.609   1.631 1.614
MP2=FULL 1.628 1.677 1.621 1.680 1.614 1.614 1.616 1.614 1.613 1.608 1.605 1.619 1.624 1.608 1.606 1.629 1.608 1.606 1.616 1.605 1.605 1.613 1.606   1.629 1.610
ROMP2                                       1.609            
MP3         1.612   1.610       1.604 1.614 1.621 1.608         1.613 1.605 1.606   1.605   1.626 1.610
MP3=FULL   1.666 1.615 1.670 1.611 1.609 1.610 1.609 1.608 1.605 1.601 1.614 1.620 1.605   1.624 1.605     1.601 1.601   1.602   1.624 1.605
MP4   1.688     1.628     1.626 1.625   1.619 1.631 1.635 1.624   1.641 1.625   1.627 1.620 1.621   1.619   1.641 1.625
MP4=FULL   1.688     1.626       1.624   1.616   1.634 1.620   1.639 1.620     1.615 1.615   1.616   1.639 1.620
B2PLYP 1.614 1.667 1.618 1.672 1.618 1.619 1.620 1.617 1.617 1.612 1.609 1.620 1.624 1.611   1.627 1.614     1.609 1.610   1.610   1.627 1.614
B2PLYP=FULL 1.614 1.655 1.618 1.672 1.618 1.618 1.618 1.616 1.616 1.612 1.608 1.620 1.623 1.612   1.627 1.613     1.608 1.608   1.609   1.627 1.613
B2PLYP=FULLultrafine 1.614 1.667 1.618 1.672 1.619 1.618 1.620 1.616 1.616 1.612 1.608 1.620 1.623 1.612   1.627 1.613     1.608 1.608   1.609 1.609 1.627 1.613
Configuration interaction CID   1.661 1.610 1.665 1.607     1.604     1.596   1.614 1.601           1.597 1.597   1.597   1.618 1.601
CISD   1.668 1.614 1.673 1.611     1.608     1.599   1.617 1.603           1.600 1.600   1.599   1.621 1.604
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 aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.684 1.624 1.689 1.620 1.621 1.622 1.619 1.618 1.614 1.611 1.624 1.629 1.613   1.634 1.613   1.621 1.611 1.612   1.611   1.634 1.616
QCISD(T)         1.628     1.626     1.618 1.630 1.636 1.623   1.641 1.624     1.619 1.620   1.618   1.641 1.624
QCISD(T)=FULL         1.626   1.626       1.615   1.634 1.619 1.614 1.639 1.618 1.615   1.614 1.614   1.615   1.639 1.619
QCISD(TQ)         1.627   1.627           1.635 1.622   1.640 1.623                  
QCISD(TQ)=FULL         1.625   1.625           1.633 1.618   1.638 1.617                  
Coupled Cluster CCD   1.668 1.617 1.673 1.613 1.612 1.613 1.610 1.609 1.609 1.604 1.614 1.621 1.608   1.625 1.608   1.613 1.604 1.605 1.611 1.604   1.625 1.609
CCSD         1.618 1.618 1.619 1.617 1.616 1.612 1.609 1.621 1.627 1.611 1.607 1.631 1.612 1.608   1.609 1.610   1.609   1.631 1.614
CCSD=FULL         1.617         1.608 1.605 1.620 1.626 1.608 1.604 1.629 1.607 1.605   1.604 1.604   1.605   1.629 1.609
CCSD(T)         1.628 1.626 1.628 1.625 1.624 1.622 1.618 1.630 1.635 1.622 1.616 1.640 1.623 1.617 1.627 1.618 1.619 1.625 1.618   1.640 1.623
CCSD(T)=FULL         1.626           1.614 1.630 1.634 1.618 1.614 1.638 1.618 1.614 1.626 1.614 1.613 1.622 1.615   1.639 1.618
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 aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.658 1.617 1.654 1.609 1.643 1.637     1.589
density functional BLYP                 1.620
B1B95 1.676 1.634             1.596
B3LYP 1.683 1.640 1.679 1.633 1.667 1.657     1.606
B3LYPultrafine                 1.606
B3PW91                 1.602
mPW1PW91                 1.599
M06-2X                 1.597
PBEPBE                 1.614
PBEPBEultrafine                 1.614
PBE1PBE                 1.599
HSEh1PBE                 1.600
TPSSh                 1.607
wB97X-D 1.674 1.633 1.670 1.625 1.658 1.647     1.598
B97D3                 1.611
Moller Plesset perturbation MP2 1.702 1.643 1.694 1.632 1.684 1.679     1.609
MP2=FULL                 1.606
MP3                 1.604
MP3=FULL                 1.602
MP4                 1.618
MP4=FULL                 1.616
B2PLYP                 1.609
B2PLYP=FULL                 1.608
B2PLYP=FULLultrafine                 1.608
Configuration interaction CID                 1.596
CISD                 1.598
Quadratic configuration interaction QCISD                 1.610
QCISD(T)                 1.618
QCISD(T)=FULL                 1.615
Coupled Cluster CCD                 1.603
CCSD                 1.608
CCSD=FULL                 1.605
CCSD(T)                 1.617
CCSD(T)=FULL                 1.615
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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