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

using model chemistry: CID/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 CID/6-311+G(3df,2p)
 hartrees
Energy at 0K-540.306415
Energy at 298.15K 
HF Energy-539.740372
Nuclear repulsion energy108.929386
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 CID/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 898 830 147.53      
2 A1 379 351 9.76      
3 B2 877 810 200.69      

Unscaled Zero Point Vibrational Energy (zpe) 1077.1 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 995.2 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 CID/6-311+G(3df,2p)
ABC
0.92850 0.31504 0.23523

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.563
F2 0.000 1.187 -0.469
F3 0.000 -1.187 -0.469

Atom - Atom Distances (Å)
  P1 F2 F3
P11.57231.5723
F21.57232.3734
F31.57232.3734

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 98.005
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability