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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-839.378764
Energy at 298.15K 
HF Energy-838.103945
Nuclear repulsion energy407.594389
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 MP2/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1' 815 770 0.00 9.63 0.00 0.00
2 A1' 670 633 0.00 1.26 0.74 0.85
3 A2" 1019 963 347.37 0.00 0.00 0.00
4 A2" 568 537 48.37 0.00 0.00 0.00
5 E' 1038 980 238.24 0.48 0.75 0.86
5 E' 1038 980 238.24 0.48 0.75 0.86
6 E' 534 504 36.10 0.46 0.75 0.86
6 E' 534 504 36.10 0.46 0.75 0.86
7 E' 170 161 0.23 0.21 0.75 0.86
7 E' 170 161 0.23 0.21 0.75 0.86
8 E" 505 477 0.00 0.78 0.75 0.86
8 E" 505 477 0.00 0.78 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3782.6 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3572.7 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 MP2/6-31G(2df,p)
ABC
0.12388 0.10384 0.10384

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.000
F2 0.000 1.545 0.000
F3 1.338 -0.773 0.000
F4 -1.338 -0.773 0.000
F5 0.000 0.000 1.575
F6 0.000 0.000 -1.575

Atom - Atom Distances (Å)
  P1 F2 F3 F4 F5 F6
P11.54521.54521.54521.57531.5753
F21.54522.67642.67642.20662.2066
F31.54522.67642.67642.20662.2066
F41.54522.67642.67642.20662.2066
F51.57532.20662.20662.20663.1507
F61.57532.20662.20662.20663.1507

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
Charges, Dipole, Quadrupole and Polarizability