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

using model chemistry: CCSD/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-540.389462
Energy at 298.15K 
HF Energy-539.760584
Nuclear repulsion energy108.436360
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/Def2TZVPP
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 895 895 130.73      
2 A1 377 377 9.59      
3 B2 878 878 189.08      

Unscaled Zero Point Vibrational Energy (zpe) 1074.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1074.7 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/Def2TZVPP
ABC
0.92756 0.31080 0.23279

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.563
F2 0.000 1.195 -0.469
F3 0.000 -1.195 -0.469

Atom - Atom Distances (Å)
  P1 F2 F3
P11.57881.5788
F21.57882.3896
F31.57882.3896

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 98.361
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability