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

Geometry Comparison

PF (phosphorus monofluoride)


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

Experimental bond length is 1.593  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.500
PM3 1.509
PM6 1.564
composite G2 1.588
G3 1.588
G3B3 1.616
G4 1.592
CBS-Q 1.594

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
hartree fock HF 1.612 1.641 1.588 1.695 1.588 1.588 1.596 1.584 1.584 1.568 1.575 1.590 1.621 1.570 1.562 1.617 1.570 1.562 1.569
ROHF         1.595 1.595 1.605 1.595         1.628 1.578          
density functional LSDA 1.647 1.604 1.604 1.716 1.607 1.607 1.621 1.610 1.610 1.585     1.636 1.599   1.641 1.600    
SVWN   1.650     1.609   1.611                        
BLYP 1.671 1.702 1.635 1.748 1.638 1.638 1.655 1.644 1.644 1.616     1.667 1.632   1.679      
B1B95 1.641 1.604 1.604 1.714 1.607 1.607 1.620 1.608 1.608 1.588     1.637 1.598 1.591 1.640 1.599 1.591  
B3LYP 1.648 1.676 1.613 1.723 1.616 1.616 1.631 1.619 1.619 1.595 1.610 1.615 1.646 1.608 1.601 1.651 1.610 1.601 1.603
B3LYPultrafine         1.616                       1.601    
B3PW91 1.646 1.674 1.611 1.720 1.612 1.612 1.624 1.614 1.614 1.593     1.641 1.602   1.650      
mPW1PW91 1.641 1.668 1.606 1.715 1.607 1.607 1.620 1.609 1.609 1.588     1.637 1.597   1.646      
M06-2X         1.598                            
PBEPBE 1.665 1.695 1.629 1.740 1.630 1.630 1.645 1.634 1.634 1.611 1.624   1.659 1.623 1.616 1.664 1.624 1.617 1.616
PBEPBEultrafine         1.631                            
PBE1PBE         1.607                            
HSEh1PBE         1.612                            
TPSSh         1.610   1.617             1.603          
Moller Plesset perturbation MP2 1.625 1.668 1.605 1.726 1.616 1.616 1.633 1.608 1.608 1.593   1.612 1.643 1.599 1.592 1.654 1.603 1.601 1.596
MP2=FULL 1.625 1.668 1.605 1.726 1.614 1.614 1.631 1.608 1.608 1.587     1.642 1.597 1.590 1.651 1.598   1.594
MP3         1.609   1.605                        
MP3=FULL         1.604   1.612                        
MP4   1.681     1.625     1.624 1.617         1.609          
B2PLYP         1.609                 1.601          
Configuration interaction CID   1.660 1.599 1.717 1.607     1.598                      
CISD   1.666 1.604 1.723 1.610     1.601                      
Quadratic configuration interaction QCISD   1.677 1.613 1.737 1.622 1.622 1.637 1.613 1.613 1.596     1.650 1.598         1.594
QCISD(T)         1.623     1.623         1.653 1.603   1.661 1.608    
Coupled Cluster CCD   1.665 1.604 1.725 1.614 1.614 1.629 1.605 1.605 1.589     1.642 1.592   1.648 1.595    
CCSD         1.618     1.617                      
CCSD(T)   1.677     1.623 1.626 1.644 1.622 1.622   1.607   1.652 1.602 1.594 1.660 1.607   1.597
CCSD(T)=FULL         1.620                   1.591        

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 1.725 1.605 1.723 1.607 1.697 1.694
density functional B1B95 1.752 1.637        
B3LYP 1.753 1.637 1.753 1.640 1.730 1.723
Moller Plesset perturbation MP2 1.768 1.644 1.764 1.645 1.741 1.733
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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