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

using model chemistry: MP2=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-540.297777
Energy at 298.15K 
HF Energy-539.724787
Nuclear repulsion energy106.056850
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/TZVP
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 847 807 137.56 7.50 0.32 0.48
2 A1 355 338 10.61 1.39 0.66 0.80
3 B2 822 783 202.19 6.41 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1012.1 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 964.3 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=FULL/TZVP
ABC
0.88183 0.29833 0.22292

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.577
F2 0.000 1.219 -0.481
F3 0.000 -1.219 -0.481

Atom - Atom Distances (Å)
  P1 F2 F3
P11.61481.6148
F21.61482.4390
F31.61482.4390

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 98.088
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability