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All results from a given calculation for PF5 (Phosphorus pentafluoride)

using model chemistry: MP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP2/SDD
 hartrees
Energy at 0K-838.560239
Energy at 298.15K 
HF Energy-837.866893
Nuclear repulsion energy375.527197
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 MP2/SDD
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1' 648 625 0.00 21.07 0.01 0.01
2 A1' 591 570 0.00 4.75 0.74 0.85
3 A2" 868 838 298.17 0.00 0.00 0.00
4 A2" 448 433 66.09 0.00 0.00 0.00
5 E' 876 846 220.59 1.67 0.75 0.86
5 E' 876 846 220.59 1.67 0.75 0.86
6 E' 411 397 60.52 2.04 0.75 0.86
6 E' 411 397 60.52 2.04 0.75 0.86
7 E' 140 135 0.27 0.85 0.75 0.86
7 E' 140 135 0.27 0.85 0.75 0.86
8 E" 391 377 0.00 3.50 0.75 0.86
8 E" 391 377 0.00 3.50 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3095.3 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 2987.8 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 MP2/SDD
ABC
0.10471 0.08831 0.08831

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.000
F2 0.000 1.681 0.000
F3 1.456 -0.840 0.000
F4 -1.456 -0.840 0.000
F5 0.000 0.000 1.704
F6 0.000 0.000 -1.704

Atom - Atom Distances (Å)
  P1 F2 F3 F4 F5 F6
P11.68071.68071.68071.70441.7044
F21.68072.91112.91112.39372.3937
F31.68072.91112.91112.39372.3937
F41.68072.91112.91112.39372.3937
F51.70442.39372.39372.39373.4089
F61.70442.39372.39372.39373.4089

picture of Phosphorus pentafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 P1 F3 120.000 F2 P1 F4 120.000
F2 P1 F5 90.000 F2 P1 F6 90.000
F3 P1 F4 120.000 F3 P1 F5 90.000
F3 P1 F6 90.000 F4 P1 F5 90.000
F4 P1 F6 90.000 F5 P1 F6 180.000
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability