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All results from a given calculation for PF3 (Phosphorus trifluoride)

using model chemistry: HSEh1PBE/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at HSEh1PBE/3-21G
 hartrees
Energy at 0K-637.188432
Energy at 298.15K-637.190246
HF Energy-637.188432
Nuclear repulsion energy182.981851
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 HSEh1PBE/3-21G
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 875 843 65.67      
2 A1 413 398 35.10      
3 E 894 861 91.48      
3 E 894 861 91.46      
4 E 296 285 5.92      
4 E 296 285 5.92      

Unscaled Zero Point Vibrational Energy (zpe) 1833.1 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 1765.8 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 HSEh1PBE/3-21G
ABC
0.23747 0.23747 0.14765

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.535
F2 0.000 1.415 -0.297
F3 1.226 -0.708 -0.297
F4 -1.226 -0.708 -0.297

Atom - Atom Distances (Å)
  P1 F2 F3 F4
P11.64191.64191.6419
F21.64192.45152.4515
F31.64192.45152.4515
F41.64192.45152.4515

picture of Phosphorus trifluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 P1 F3 96.580 F2 P1 F4 96.580
F3 P1 F4 96.580
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability