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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31G**
 hartrees
Energy at 0K-540.750627
Energy at 298.15K 
HF Energy-540.601804
Nuclear repulsion energy106.410740
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 B2PLYP=FULLultrafine/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 872 872 98.21 7.40 0.29 0.45
2 A1 339 339 10.11 1.07 0.68 0.81
3 B2 875 875 146.02 6.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1043.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1043.0 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 B2PLYP=FULLultrafine/6-31G**
ABC
0.91458 0.29546 0.22332

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.567
F2 0.000 1.225 -0.472
F3 0.000 -1.225 -0.472

Atom - Atom Distances (Å)
  P1 F2 F3
P11.60681.6068
F21.60682.4508
F31.60682.4508

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 99.394
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability