return to home page

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

Geometry Comparison

PF5 (Phosphorus pentafluoride)


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

Experimental bond length is 1.534  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.528
PM6 1.532
composite G2 1.568
G3 1.535
G3B3 1.569
G4 1.545
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 1.612 1.580 1.538 1.633 1.535 1.535 1.535 1.530 1.530 1.516 1.511 1.532 1.557 1.518 1.549 1.519 1.512
density functional LSDA 1.677 1.630 1.574 1.667 1.562 1.562 1.567 1.562 1.562 1.542     1.587 1.552 1.584    
SVWN   1.610     1.562   1.567                    
BLYP 1.706 1.639   1.700 1.591 1.591 1.598   1.593 1.571     1.616 1.581 1.615    
B1B95 1.665 1.608 1.556 1.665 1.558 1.561 1.564 1.559 1.559 1.543     1.584 1.546 1.577    
B3LYP 1.675 1.616 1.564 1.675 1.569 1.569 1.574 1.569   1.550 1.549 1.575 1.593 1.558     1.549
B3LYPultrafine         1.569                 1.558   1.553  
B3PW91   1.615 1.562 1.672 1.566 1.566   1.565   1.547     1.590 1.554 1.586    
mPW1PW91   1.610   1.666 1.562 1.562 1.565 1.560 1.560 1.543     1.585   1.581    
M06-2X         1.556                        
PBEPBE   1.634     1.585 1.585 1.591 1.585 1.585 1.566 1.565   1.610 1.574      
PBEPBEultrafine         1.585                        
PBE1PBE         1.562                        
HSEh1PBE         1.563                        
TPSSh         1.574   1.577             1.565      
Moller Plesset perturbation MP2   1.607 1.560 1.677 1.569 1.569 1.573 1.559 1.559     1.566 1.589       1.541
MP2=FULL         1.595     1.558                 1.537
MP3         1.560   1.563                    
MP3=FULL         1.561   1.563                    
B2PLYP         1.567                 1.559      
B2PLYP=FULLultrafine         1.566                        
Quadratic configuration interaction QCISD   1.595     1.565       1.555                
Coupled Cluster CCD         1.562                        

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 1.648 1.544 1.644 1.544 1.633 1.625
density functional B1B95 1.691 1.577        
B3LYP 1.701 1.584 1.697 1.584 1.682 1.673
Moller Plesset perturbation MP2 1.714 1.584 1.707 1.584 1.691 1.681
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.