return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Comparisons > Bonds, angles OR Comparisons > Geometry > Bonds, angles

Geometry Comparison

SiH3F (monofluorosilane)


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

Experimental bond length is 1.595  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.621
PM3 1.603
PM6 1.602
composite G2 1.594
G3 1.594
G3B3 1.613
G3MP2 1.594
G4 1.598
CBS-Q 1.604

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 aug-cc-pV(T+d)Z aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.623 1.635 1.593 1.682 1.594 1.594 1.605 1.596 1.596 1.581 1.583 1.602 1.635 1.586 1.578 1.625 1.586 1.579 1.577 1.577 1.579 1.624 1.586
density functional LSDA 1.642 1.655 1.598 1.698 1.605 1.605 1.624 1.613 1.613 1.591     1.644 1.607   1.649       1.598 1.600    
BLYP 1.659 1.674 1.619 1.720 1.627 1.627 1.649 1.637 1.637 1.614 1.630 1.650 1.666 1.632   1.674 1.636     1.625 1.627 1.673 1.636
B1B95 1.644 1.602 1.602 1.699 1.607 1.607 1.623 1.613 1.613 1.595 1.604 1.623 1.645 1.607   1.647 1.609     1.599 1.600 1.646 1.608
B3LYP 1.648 1.659 1.607 1.704 1.613 1.613 1.632 1.621 1.621 1.599 1.612 1.632 1.652 1.615 1.608 1.655 1.618 1.609 1.604 1.607 1.609 1.654 1.617
B3LYPultrafine   1.659     1.613 1.613 1.632 1.621   1.599 1.612 1.632 1.652 1.615   1.655 1.618     1.607 1.609 1.654 1.617
B3PW91 1.649 1.660 1.607 1.704 1.612 1.612 1.629 1.619 1.619 1.599 1.608 1.629 1.651 1.612   1.652 1.614     1.603 1.605 1.651 1.613
mPW1PW91 1.646 1.657 1.605 1.701 1.609 1.609 1.625 1.615 1.615 1.596 1.605 1.625 1.648 1.608   1.648 1.610     1.599 1.601 1.647 1.610
M06-2X 1.643 1.650 1.599 1.697 1.606 1.606 1.621 1.613 1.613 1.594 1.602 1.622 1.646 1.606   1.644 1.607     1.598 1.600 1.643 1.607
PBEPBE 1.658 1.674 1.618 1.718 1.625 1.625 1.644 1.632 1.633 1.612 1.625 1.645 1.664 1.627   1.669 1.630     1.620 1.622 1.668 1.630
PBEPBEultrafine   1.674     1.625 1.625 1.644 1.632   1.612 1.625 1.645 1.664 1.627   1.669 1.630     1.620 1.622 1.668 1.630
PBE1PBE 1.646 1.605 1.605 1.701 1.610 1.610 1.626 1.615 1.616 1.597 1.605 1.625 1.649 1.609   1.649 1.611     1.600 1.602 1.648 1.610
HSEh1PBE 1.646 1.657 1.605 1.702 1.610 1.610 1.626 1.616 1.616 1.597 1.606 1.626 1.649 1.609   1.649 1.611     1.601 1.602 1.648 1.611
TPSSh 1.652 1.663 1.610 1.707 1.615 1.615 1.632 1.621 1.622 1.603 1.612 1.632 1.653 1.615 1.608 1.655 1.617 1.609   1.607 1.609 1.654 1.617
wB97X-D 1.649 1.658 1.606 1.701 1.610 1.610 1.626 1.616 1.617 1.597 1.606 1.625 1.648 1.609 1.601 1.650 1.611 1.602   1.600 1.602 1.649 1.610
B97D3 1.656 1.672 1.619 1.716 1.623 1.623 1.641 1.630 1.631 1.610 1.621 1.640 1.662 1.624 1.617 1.666 1.627 1.618   1.616 1.617 1.665 1.626
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 aug-cc-pV(T+d)Z aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.637 1.656 1.606 1.710 1.618 1.617 1.636 1.616 1.613 1.602 1.611 1.629 1.653 1.610 1.603 1.658 1.615 1.605 1.601 1.605 1.607 1.657 1.614
MP2=FULL 1.637 1.656 1.605 1.710 1.617 1.616 1.634 1.615 1.613 1.597 1.607 1.627 1.652 1.607 1.596 1.657 1.610 1.597 1.596 1.599 1.603 1.655 1.607
MP3         1.614   1.608                         1.594 1.596    
MP3=FULL         1.609   1.615                         1.589 1.593    
MP4         1.621     1.618                       1.608 1.609    
MP4=FULL                                       1.601 1.606    
B2PLYP 1.642 1.656 1.605 1.704 1.613 1.612 1.631 1.617 1.617 1.598 1.609 1.629 1.651 1.611   1.654 1.615     1.604 1.606 1.653 1.614
B2PLYP=FULL 1.642 1.656 1.605 1.704 1.612 1.612 1.631 1.617 1.617 1.597 1.608 1.629 1.651 1.610   1.654 1.613     1.602 1.605 1.653 1.612
B2PLYP=FULLultrafine 1.642 1.656 1.605 1.704 1.612 1.612 1.631 1.617 1.617 1.597 1.608 1.629 1.651 1.610   1.654 1.613     1.602 1.605 1.653 1.612
Configuration interaction CID   1.651 1.602 1.703 1.611     1.608     1.597   1.646 1.597           1.591 1.592 1.643 1.599
CISD   1.653 1.604 1.705 1.613     1.609     1.598   1.647 1.598           1.592 1.594 1.644 1.600
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 aug-cc-pV(T+d)Z aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.658 1.607 1.711 1.612 1.616 1.633 1.615 1.612 1.600 1.606 1.625 dnf 1.605   1.655 1.609     1.600 1.601 1.653 1.609
QCISD(T)         1.619     1.616     1.609 1.627 1.654 1.608   1.657 1.613     1.604 1.605 1.656 1.613
QCISD(T)=FULL         1.618   1.632       1.606   1.653 1.605 1.594 1.656 1.608 1.596   1.598 1.602 1.654 1.606
Coupled Cluster CCD   1.654 1.604 1.708 1.611 1.614 1.629 1.612 1.609 1.597 1.602 1.622 1.650 1.603   1.650 1.606     1.597 1.598 1.649 1.605
CCSD         1.617 1.615 1.631 1.614 1.611 1.599 1.604 1.624 1.652 1.604 1.596 1.653 1.608 1.598   1.599 1.600 1.651 1.607
CCSD=FULL         1.616         1.594 1.601 1.622 1.650 1.601 1.590 1.651 1.603 1.590   1.593 1.597 1.649 1.600
CCSD(T)         1.619 1.617 1.634 1.616 1.613 1.602 1.609 1.627 1.654 1.608 1.601 1.657 1.613 1.603   1.603 1.605 1.655 1.612
CCSD(T)=FULL         1.618           1.605 1.626 1.652 1.605 1.594 1.655 1.607 1.595   1.597 1.601 1.653 dnf
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 aug-cc-pV(T+d)Z 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 1.705 1.608 1.702 1.607 1.676 1.684     1.578
density functional BLYP                 1.624
B1B95 1.722 1.626             1.598
B3LYP 1.724 1.629 1.725 1.631 1.698 1.706     1.606
B3LYPultrafine                 1.606
B3PW91                 1.603
mPW1PW91                 1.599
M06-2X                 1.597
PBEPBE                 1.619
PBEPBEultrafine                 1.619
PBE1PBE                 1.600
HSEh1PBE                 1.600
TPSSh                 1.606
wB97X-D 1.721 1.625 1.722 1.627 1.697 1.702     1.600
B97D3                 1.615
Moller Plesset perturbation MP2 1.742 1.638 1.738 1.640 1.713 1.719     1.602
MP2=FULL                 1.599
B2PLYP                 1.603
B2PLYP=FULL                 1.602
B2PLYP=FULLultrafine                 1.602
Configuration interaction CID                 1.590
CISD                 1.591
Quadratic configuration interaction QCISD                 1.598
QCISD(T)                 1.601
QCISD(T)=FULL                 1.598
Coupled Cluster CCD                 1.595
CCSD                 1.596
CCSD=FULL                 1.594
CCSD(T)                 1.600
CCSD(T)=FULL                 1.597
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.