National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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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 PF5 (Phosphorus pentafluoride)

using model chemistry: LSDA/3-21G*

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at LSDA/3-21G*
 hartrees
Energy at 0K-833.250985
Energy at 298.15K-833.244597
Nuclear repulsion energy406.338052
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*
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A1' 833 818 0.00
2 A1' 745 731 0.00
3 A2" 1107 1087 304.74
4 A2" 542 533 52.87
5 E' 1111 1091 210.44
5 E' 1111 1091 210.48
6 E' 499 490 40.41
6 E' 499 490 40.39
7 E' 161 158 0.11
7 E' 161 158 0.11
8 E" 479 470 0.00
8 E" 479 470 0.00

Unscaled Zero Point Vibrational Energy (zpe) 3863.3 cm-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 3793.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at LSDA/3-21G*
ABC
0.12242 0.10346 0.10346

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G*

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.000
F2 0.000 0.000 1.574
F3 0.000 1.554 0.000
F4 1.346 -0.777 0.000
F5 -1.346 -0.777 0.000
F6 0.000 0.000 -1.574

Atom - Atom Distances (Å)

  P1 F2 F3 F4 F5 F6
P11.57361.55431.55431.55431.5736
F21.57362.21182.21182.21183.1472
F31.55432.21182.69222.69222.2118
F41.55432.21182.69222.69222.2118
F51.55432.21182.69222.69222.2118
F61.57363.14722.21182.21182.2118

picture of Phosphorus pentafluoride
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 P1 F3 90.000 F2 P1 F4 90.000
F2 P1 F5 90.000 F2 P1 F6 180.000
F3 P1 F4 120.000 F3 P1 F5 120.000
F3 P1 F6 90.000 F4 P1 F5 120.000
F4 P1 F6 90.000 F5 P1 F6 90.000
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 1.159      
2 F -0.261      
3 F -0.212      
4 F -0.212      
5 F -0.212      
6 F -0.261      

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 0.000 0.000
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -35.428 0.000 0.000
y 0.000 -35.428 0.000
z 0.000 0.000 -38.382
Traceless
 xyz
x 1.477 0.000 0.000
y 0.000 1.477 0.000
z 0.000 0.000 -2.954
Polar
3z2-r2-5.908
x2-y20.000
xy0.000
xz0.000
yz0.000

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

  x y z
x 2.252 0.000 0.000
y 0.000 2.251 0.000
z 0.000 0.000 2.370

<r2> (averge value of r2) Å2

<r2> 0.000
(<r2>)1/2 0.000