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

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.616061
HF Energy-0.616061
Nuclear repulsion energy221.942772
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 PM3
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' 752 733 0.00 8.00 0.00 0.00
2 A1' 562 547 0.00 2.36 0.69 0.82
3 A2" 860 837 473.22 0.00 0.00 0.00
4 A2" 409 399 141.71 0.00 0.00 0.00
5 E' 867 845 367.56 0.83 0.75 0.86
5 E' 867 845 367.56 0.83 0.75 0.86
6 E' 397 387 128.45 0.67 0.75 0.86
6 E' 397 387 128.45 0.67 0.75 0.86
7 E' 170 166 1.50 0.40 0.75 0.86
7 E' 170 166 1.50 0.40 0.75 0.86
8 E" 374 364 0.00 1.25 0.75 0.86
8 E" 374 364 0.00 1.25 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3099.7 cm-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 3019.2 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 PM3
ABC
0.12671 0.10658 0.10658

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.000
F2 0.000 1.528 0.000
F3 1.323 -0.764 0.000
F4 -1.323 -0.764 0.000
F5 0.000 0.000 1.553
F6 0.000 0.000 -1.553

Atom - Atom Distances (Å)
  P1 F2 F3 F4 F5 F6
P11.52781.52781.52781.55311.5531
F21.52782.64632.64632.17862.1786
F31.52782.64632.64632.17862.1786
F41.52782.64632.64632.17862.1786
F51.55312.17862.17862.17863.1062
F61.55312.17862.17862.17863.1062

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