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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-640.206637
Energy at 298.15K-640.208639
HF Energy-639.318378
Nuclear repulsion energy190.655796
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/Def2TZVPP
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 908 864 138.87      
2 A1 489 465 28.58      
3 E 877 834 201.44      
3 E 877 834 201.44      
4 E 348 331 4.93      
4 E 348 331 4.93      

Unscaled Zero Point Vibrational Energy (zpe) 1922.5 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 1829.3 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 MP2/Def2TZVPP
ABC
0.25802 0.25802 0.15822

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.453
F2 0.000 1.515 -0.252
F3 1.312 -0.758 -0.252
F4 -1.312 -0.758 -0.252

Atom - Atom Distances (Å)
  P1 F2 F3 F4
P11.67121.67121.6712
F21.67122.62462.6246
F31.67122.62462.6246
F41.67122.62462.6246

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 103.486 F2 P1 F4 103.486
F3 P1 F4 103.486
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability