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

using model chemistry: CCSD/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-540.467604
Energy at 298.15K 
HF Energy-539.775341
Nuclear repulsion energy108.478045
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/aug-cc-pVQZ
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 886 845 134.23      
2 A1 375 358 9.01      
3 B2 866 826 186.61      

Unscaled Zero Point Vibrational Energy (zpe) 1063.6 cm-1
Scaled (by 0.9534) Zero Point Vibrational Energy (zpe) 1014.1 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 CCSD/aug-cc-pVQZ
ABC
0.92088 0.31242 0.23328

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.565
F2 0.000 1.192 -0.471
F3 0.000 -1.192 -0.471

Atom - Atom Distances (Å)
  P1 F2 F3
P11.57891.5789
F21.57892.3833
F31.57892.3833

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 98.008
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability