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All results from a given calculation for PF6 (Hexafluorophosphate neutral)

using model chemistry: BLYP/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at BLYP/3-21G*
 hartrees
Energy at 0K-935.523752
Energy at 298.15K 
HF Energy-935.523752
Nuclear repulsion energy522.804093
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at BLYP/3-21G*
Rotational Constants (cm-1) from geometry optimized at BLYP/3-21G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G*

Point Group is C2v

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 1.320      
2 F -0.246      
3 F -0.246      
4 F -0.278      
5 F -0.278      
6 F -0.136      
7 F -0.136      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.543 0.543
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -42.923 0.000 0.000
y 0.000 -40.131 0.000
z 0.000 0.000 -40.724
Traceless
 xyz
x -2.496 0.000 0.000
y 0.000 1.693 0.000
z 0.000 0.000 0.803
Polar
3z2-r21.606
x2-y2-2.792
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 172.549
(<r2>)1/2 13.136