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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-639.751680
Energy at 298.15K-639.753612
HF Energy-639.126918
Nuclear repulsion energy187.928285
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*
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 913 861 129.92      
2 A1 467 440 31.15      
3 E 900 849 177.58      
3 E 900 849 177.58      
4 E 326 307 5.37      
4 E 326 307 5.37      

Unscaled Zero Point Vibrational Energy (zpe) 1915.7 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 1806.5 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*
ABC
0.25067 0.25067 0.15397

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.461
F2 0.000 1.515 -0.256
F3 1.312 -0.758 -0.256
F4 -1.312 -0.758 -0.256

Atom - Atom Distances (Å)
  P1 F2 F3 F4
P11.67681.67681.6768
F21.67682.62492.6249
F31.67682.62492.6249
F41.67682.62492.6249

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 103.020 F2 P1 F4 103.020
F3 P1 F4 103.020
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability