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

using model chemistry: CCSD/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-540.373778
Energy at 298.15K 
HF Energy-539.739674
Nuclear repulsion energy108.032892
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/6-311+G(3df,2p)
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 868 818 134.04      
2 A1 365 344 8.65      
3 B2 849 801 190.08      

Unscaled Zero Point Vibrational Energy (zpe) 1040.7 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 981.5 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/6-311+G(3df,2p)
ABC
0.91658 0.30925 0.23123

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.566
F2 0.000 1.198 -0.472
F3 0.000 -1.198 -0.472

Atom - Atom Distances (Å)
  P1 F2 F3
P11.58511.5851
F21.58512.3955
F31.58512.3955

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 98.164
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability