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

using model chemistry: MP2/6-311+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 MP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-540.363071
Energy at 298.15K 
HF Energy-539.739049
Nuclear repulsion energy107.479808
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 MP2/6-311+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 850 802 130.55 7.46 0.44 0.61
2 A1 358 337 7.96 0.73 0.52 0.68
3 B2 831 784 189.99 6.31 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1019.3 cm-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 961.6 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 MP2/6-311+G(3df,2p)
ABC
0.91324 0.30497 0.22862

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.567
F2 0.000 1.206 -0.473
F3 0.000 -1.206 -0.473

Atom - Atom Distances (Å)
  P1 F2 F3
P11.59261.5926
F21.59262.4123
F31.59262.4123

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 98.456
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability