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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-540.107596
Energy at 298.15K 
HF Energy-539.639324
Nuclear repulsion energy104.548470
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/cc-pVDZ
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 857 816 102.51 7.34 0.23 0.38
2 A1 343 327 10.98 1.28 0.67 0.80
3 B2 852 812 155.73 6.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1026.0 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 977.3 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/cc-pVDZ
ABC
0.87239 0.28705 0.21599

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.580
F2 0.000 1.243 -0.484
F3 0.000 -1.243 -0.484

Atom - Atom Distances (Å)
  P1 F2 F3
P11.63651.6365
F21.63652.4864
F31.63652.4864

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 98.874
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability