National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XIIGeometries
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XVEntropy data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

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

using model chemistry: LSDA/3-21G*

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B2
Energy calculated at LSDA/3-21G*
 hartrees
Energy at 0K-932.032958
Energy at 298.15K 
HF Energy-932.032958
Nuclear repulsion energy533.266441
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 LSDA/3-21G*
Rotational Constants (cm-1) from geometry optimized at LSDA/3-21G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.008
F2 0.000 1.159 1.120
F3 0.000 -1.159 1.120
F4 1.582 0.000 -0.006
F5 -1.582 0.000 -0.006
F6 0.000 1.178 -1.121
F7 0.000 -1.178 -1.121

Atom - Atom Distances (Å)

  P1 F2 F3 F4 F5 F6 F7
P11.60631.60631.58181.58181.63191.6319
F21.60632.31782.26122.26122.24163.2382
F31.60632.31782.26122.26123.23822.2416
F41.58182.26122.26123.16352.26592.2659
F51.58182.26122.26123.16352.26592.2659
F61.63192.24163.23822.26592.26592.3564
F71.63193.23822.24162.26592.26592.3564

picture of Hexafluorophosphate neutral
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 P1 F3 92.349 F2 P1 F4 90.345
F2 P1 F5 90.345 F2 P1 F6 87.608
F2 P1 F7 179.957 F3 P1 F4 90.345
F3 P1 F5 90.345 F3 P1 F6 179.957
F3 P1 F7 87.608 F4 P1 F5 179.003
F4 P1 F6 89.655 F4 P1 F7 89.655
F5 P1 F6 89.655 F5 P1 F7 89.655
F6 P1 F7 92.436
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at LSDA/3-21G* Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 P 1.195      
2 F -0.199      
3 F -0.199      
4 F -0.201      
5 F -0.200      
6 F -0.198      
7 F -0.198      

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

  x y z Total
  -0.003 0.000 0.015 0.015
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -41.064 0.000 -0.185
y 0.000 -41.139 0.000
z -0.185 0.000 -40.975
Traceless
 xyz
x -0.007 0.000 -0.185
y 0.000 -0.120 0.000
z -0.185 0.000 0.127
Polar
3z2-r20.253
x2-y20.075
xy0.000
xz-0.185
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> (averge value of r2) Å2

<r2> 165.061
(<r2>)1/2 12.848