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

using model chemistry: CID/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/daug-cc-pVDZ
 hartrees
Energy at 0K-540.141926
Energy at 298.15K 
HF Energy-539.671636
Nuclear repulsion energy105.378832
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 CID/daug-cc-pVDZ
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 868 868 139.16      
2 A1 346 346 9.00      
3 B2 845 845 195.80      

Unscaled Zero Point Vibrational Energy (zpe) 1029.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1029.3 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 CID/daug-cc-pVDZ
ABC
0.85351 0.29785 0.22080

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.587
F2 0.000 1.220 -0.489
F3 0.000 -1.220 -0.489

Atom - Atom Distances (Å)
  P1 F2 F3
P11.62701.6270
F21.62702.4409
F31.62702.4409

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 97.207
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability