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

using model chemistry: CCSD=FULL/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 CCSD=FULL/cc-pVDZ
 hartrees
Energy at 0K-540.132762
Energy at 298.15K 
HF Energy-539.639540
Nuclear repulsion energy104.776710
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 CCSD=FULL/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 860 860 105.46      
2 A1 348 348 11.44      
3 B2 855 855 155.74      

Unscaled Zero Point Vibrational Energy (zpe) 1031.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1031.3 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 CCSD=FULL/cc-pVDZ
ABC
0.86643 0.29009 0.21733

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.582
F2 0.000 1.237 -0.485
F3 0.000 -1.237 -0.485

Atom - Atom Distances (Å)
  P1 F2 F3
P11.63391.6339
F21.63392.4734
F31.63392.4734

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 98.382
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability