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

using model chemistry: CCSD=FULL/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-540.209517
Energy at 298.15K 
HF Energy-539.670022
Nuclear repulsion energy104.609886
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/aug-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 847 847 128.67      
2 A1 335 335 8.05      
3 B2 828 828 187.57      

Unscaled Zero Point Vibrational Energy (zpe) 1004.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1004.5 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 CCSD=FULL/aug-cc-pVDZ
ABC
0.84416 0.29291 0.21746

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.590
F2 0.000 1.231 -0.492
F3 0.000 -1.231 -0.492

Atom - Atom Distances (Å)
  P1 F2 F3
P11.63861.6386
F21.63862.4614
F31.63862.4614

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 97.369
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability