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

using model chemistry: QCISD/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 QCISD/TZVP
 hartrees
Energy at 0K-540.246089
Energy at 298.15K 
HF Energy-539.725031
Nuclear repulsion energy106.286233
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 QCISD/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 852 814 134.31      
2 A1 360 344 10.98      
3 B2 828 791 195.22      

Unscaled Zero Point Vibrational Energy (zpe) 1019.7 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 974.1 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 QCISD/TZVP
ABC
0.87636 0.30140 0.22427

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.579
F2 0.000 1.213 -0.483
F3 0.000 -1.213 -0.483

Atom - Atom Distances (Å)
  P1 F2 F3
P11.61221.6122
F21.61222.4265
F31.61222.4265

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 97.620
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability