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

using model chemistry: MP3=FULL/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/Def2TZVPP
 hartrees
Energy at 0K-540.575442
Energy at 298.15K 
HF Energy-539.760994
Nuclear repulsion energy108.952354
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 MP3=FULL/Def2TZVPP
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 911 911 138.52      
2 A1 385 385 10.31      
3 B2 891 891 194.69      

Unscaled Zero Point Vibrational Energy (zpe) 1093.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1093.7 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 MP3=FULL/Def2TZVPP
ABC
0.93173 0.31463 0.23521

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.562
F2 0.000 1.187 -0.468
F3 0.000 -1.187 -0.468

Atom - Atom Distances (Å)
  P1 F2 F3
P11.57171.5717
F21.57172.3749
F31.57172.3749

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 98.140
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability