return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B2PLYP=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-840.179988
Energy at 298.15K 
HF Energy-839.851517
Nuclear repulsion energy402.514394
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 B2PLYP=FULL/6-31G**
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' 795 795 0.00 9.99 0.00 0.00
2 A1' 679 679 0.00 1.62 0.75 0.86
3 A2" 1011 1011 373.80 0.00 0.75 0.86
4 A2" 551 551 50.59 0.00 0.75 0.86
5 E' 1037 1037 253.64 0.55 0.75 0.86
5 E' 1037 1037 253.63 0.55 0.75 0.86
6 E' 510 510 41.21 0.71 0.75 0.86
6 E' 510 510 41.20 0.71 0.75 0.86
7 E' 176 176 0.05 0.24 0.75 0.86
7 E' 176 176 0.05 0.24 0.75 0.86
8 E" 485 485 0.00 1.07 0.75 0.86
8 E" 485 485 0.00 1.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3726.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3726.4 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 B2PLYP=FULL/6-31G**
ABC
0.12066 0.10133 0.10133

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.000
F2 0.000 1.566 0.000
F3 1.356 -0.783 0.000
F4 -1.356 -0.783 0.000
F5 0.000 0.000 1.594
F6 0.000 0.000 -1.594

Atom - Atom Distances (Å)
  P1 F2 F3 F4 F5 F6
P11.56571.56571.56571.59371.5937
F21.56572.71182.71182.23412.2341
F31.56572.71182.71182.23412.2341
F41.56572.71182.71182.23412.2341
F51.59372.23412.23412.23413.1875
F61.59372.23412.23412.23413.1875

picture of Phosphorus pentafluoride state 1 conformation 1
More geometry information An error occurred on the server when processing the URL. Please contact the system administrator.

If you are the system administrator please click here to find out more about this error.