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

Geometry Comparison

PF5 (Phosphorus pentafluoride)


distance is atom 1 (P) to atom 5 (F)

Experimental bond length is 1.577  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.553
PM6 1.548
composite G2 1.535
G3 1.568
G3B3 1.597
G4 1.577
molecular mechanics DREIDING 1.491

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 1.623 1.604 1.566 1.655 1.568 1.568 1.572 1.563 1.563 1.552 1.554 1.567 1.593 1.559 1.585 1.561 1.554
density functional LSDA 1.673 1.611 1.554 1.682 1.585 1.585 1.594 1.587 1.587 1.567     1.611 1.583 1.612    
SVWN   1.630     1.585   1.594                    
BLYP 1.708 1.662   1.717 1.617 1.617 1.629   1.621 1.597     1.642 1.616 1.645    
B1B95 1.671 1.629 1.578 1.681 1.585 1.587 1.595 1.588 1.588 1.571     1.613 1.581 1.609    
B3LYP 1.680 1.639 1.588 1.692 1.597 1.597 1.606 1.598   1.578 1.587 1.605 1.622 1.594     1.586
B3LYPultrafine         1.597                 1.594   1.590  
B3PW91   1.637 1.585 1.689 1.593 1.593   1.594   1.577     1.618 1.589 1.617    
mPW1PW91   1.631   1.684 1.589 1.589 1.596 1.589 1.589 1.572     1.614   1.612    
M06-2X         1.586                        
PBEPBE   1.656     1.610 1.610 1.621 1.613 1.613 1.592 1.602   1.636 1.609      
PBEPBEultrafine         1.610                        
PBE1PBE         1.589                        
HSEh1PBE         1.590                        
TPSSh         1.622   1.632             1.622      
Moller Plesset perturbation MP2   1.631 1.587 1.696 1.598 1.598 1.607 1.589 1.589     1.598 1.621       1.580
MP2=FULL         1.566     1.588                 1.576
MP3         1.590   1.611                    
MP3=FULL         1.609   1.617                    
B2PLYP         1.594                 1.617      
B2PLYP=FULLultrafine         1.594                        
Quadratic configuration interaction QCISD   1.566     1.594       1.585                
Coupled Cluster CCD         1.592                        

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 1.669 1.586 1.667 1.584 1.660 1.654
density functional B1B95 1.705 1.611        
B3LYP 1.715 1.619 1.713 1.619 1.702 1.695
Moller Plesset perturbation MP2 1.729 1.620 1.725 1.619 1.713 1.704
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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