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

using model chemistry: CCSD(T)/6-31G*

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(T)/6-31G*
 hartrees
Energy at 0K-540.078203
Energy at 298.15K 
HF Energy-539.621247
Nuclear repulsion energy106.163846
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(T)/6-31G*
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 877 843        
2 A1 344 331        
3 B2 876 843        

Unscaled Zero Point Vibrational Energy (zpe) 1048.2 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 1008.4 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(T)/6-31G*
ABC
0.89676 0.29652 0.22283

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.573
F2 0.000 1.223 -0.477
F3 0.000 -1.223 -0.477

Atom - Atom Distances (Å)
  P1 F2 F3
P11.61181.6118
F21.61182.4464
F31.61182.4464

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 98.736
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability