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

using model chemistry: MP3/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP3/cc-pV(T+d)Z
 hartrees
Energy at 0K-839.719004
Energy at 298.15K 
HF Energy-838.323650
Nuclear repulsion energy410.580006
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 MP3/cc-pV(T+d)Z
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' 853 853 0.00      
2 A1' 679 679 0.00      
3 A2" 1002 1002 428.11      
4 A2" 594 594 63.19      
5 E' 1070 1070 290.51      
5 E' 1070 1070 290.51      
6 E' 550 550 45.99      
6 E' 550 550 45.99      
7 E' 179 179 0.13      
7 E' 179 179 0.13      
8 E" 528 528 0.00      
8 E" 528 528 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3889.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3889.3 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 MP3/cc-pV(T+d)Z
ABC
0.12629 0.10515 0.10515

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pV(T+d)Z

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.000
F2 0.000 1.530 0.000
F3 1.325 -0.765 0.000
F4 -1.325 -0.765 0.000
F5 0.000 0.000 1.569
F6 0.000 0.000 -1.569

Atom - Atom Distances (Å)
  P1 F2 F3 F4 F5 F6
P11.53031.53031.53031.56941.5694
F21.53032.65062.65062.19202.1920
F31.53032.65062.65062.19202.1920
F41.53032.65062.65062.19202.1920
F51.56942.19202.19202.19203.1388
F61.56942.19202.19202.19203.1388

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