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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-540.072571
Energy at 298.15K 
HF Energy-539.621553
Nuclear repulsion energy106.395154
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=FULL/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 889 838 107.23 6.72 0.30 0.46
2 A1 346 326 11.47 1.06 0.67 0.80
3 B2 891 839 158.44 5.58 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1062.9 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1001.5 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=FULL/6-31G*
ABC
0.90971 0.29618 0.22343

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.568
F2 0.000 1.224 -0.474
F3 0.000 -1.224 -0.474

Atom - Atom Distances (Å)
  P1 F2 F3
P11.60751.6075
F21.60752.4478
F31.60752.4478

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 99.175
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability