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

using model chemistry: MP2/CEP-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 MP2/CEP-31G*
 hartrees
Energy at 0K-54.530277
Energy at 298.15K 
HF Energy-54.109456
Nuclear repulsion energy33.085322
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/CEP-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 816 775 121.63 7.97 0.39 0.56
2 A1 336 319 9.41 1.55 0.60 0.75
3 B2 796 756 185.91 7.84 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 974.1 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 924.8 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 MP2/CEP-31G*
ABC
0.85884 0.28942 0.21647

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.585
F2 0.000 1.238 -0.488
F3 0.000 -1.238 -0.488

Atom - Atom Distances (Å)
  P1 F2 F3
P11.63801.6380
F21.63802.4762
F31.63802.4762

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 98.198
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability