return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/3-21G*
 hartrees
Energy at 0K-537.271528
Energy at 298.15K 
HF Energy-536.948305
Nuclear repulsion energy107.343431
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 CCD/3-21G*
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 943 902 88.03      
2 A1 379 362 15.67      
3 B2 956 915 123.74      

Unscaled Zero Point Vibrational Energy (zpe) 1138.9 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1089.3 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 CCD/3-21G*
ABC
0.92235 0.30213 0.22758

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.565
F2 0.000 1.212 -0.470
F3 0.000 -1.212 -0.470

Atom - Atom Distances (Å)
  P1 F2 F3
P11.59361.5936
F21.59362.4236
F31.59362.4236

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 99.002
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability