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

using model chemistry: CCSD=FULL/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-540.446230
Energy at 298.15K 
HF Energy-539.747779
Nuclear repulsion energy108.136018
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-pVTZ
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 890 844 123.75      
2 A1 374 354 9.36      
3 B2 874 829 178.20      

Unscaled Zero Point Vibrational Energy (zpe) 1068.9 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 1013.5 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/cc-pVTZ
ABC
0.92072 0.30939 0.23158

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.565
F2 0.000 1.197 -0.471
F3 0.000 -1.197 -0.471

Atom - Atom Distances (Å)
  P1 F2 F3
P11.58331.5833
F21.58332.3950
F31.58332.3950

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 98.279
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability