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

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-540.089608
Energy at 298.15K 
HF Energy-539.636786
Nuclear repulsion energy105.871240
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 CCD/6-31+G**
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 858 808 151.26      
2 A1 353 333 11.71      
3 B2 838 790 214.04      

Unscaled Zero Point Vibrational Energy (zpe) 1024.6 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 965.5 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 CCD/6-31+G**
ABC
0.87227 0.29852 0.22241

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.580
F2 0.000 1.219 -0.484
F3 0.000 -1.219 -0.484

Atom - Atom Distances (Å)
  P1 F2 F3
P11.61831.6183
F21.61832.4382
F31.61832.4382

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 97.760
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability