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All results from a given calculation for PF2 (Phosphorus difluoride)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-540.057013
Energy at 298.15K 
HF Energy-539.621893
Nuclear repulsion energy106.765265
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 MP3/6-31G*
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 900 844 116.86      
2 A1 357 335 12.55      
3 B2 895 840 164.97      

Unscaled Zero Point Vibrational Energy (zpe) 1075.4 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 1009.3 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 MP3/6-31G*
ABC
0.90017 0.30111 0.22563

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.571
F2 0.000 1.214 -0.476
F3 0.000 -1.214 -0.476

Atom - Atom Distances (Å)
  P1 F2 F3
P11.60341.6034
F21.60342.4277
F31.60342.4277

picture of Phosphorus difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 P1 F3 98.409
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability