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

using model chemistry: TPSSh/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at TPSSh/6-311G**
 hartrees
Energy at 0K-541.113286
Energy at 298.15K 
HF Energy-541.113286
Nuclear repulsion energy105.964734
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 TPSSh/6-311G**
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 824 824 106.66 7.19 0.32 0.49
2 A1 336 336 10.50 1.44 0.68 0.81
3 B2 813 813 158.68 6.31 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 986.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 986.7 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 TPSSh/6-311G**
ABC
0.90209 0.29383 0.22164

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.571
F2 0.000 1.229 -0.476
F3 0.000 -1.229 -0.476

Atom - Atom Distances (Å)
  P1 F2 F3
P11.61401.6140
F21.61402.4576
F31.61402.4576

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 99.161
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.717      
2 F -0.358      
3 F -0.358      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.429 1.429
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.292 0.000 0.000
y 0.000 3.215 0.000
z 0.000 0.000 2.616


<r2> (average value of r2) Å2
<r2> 50.354
(<r2>)1/2 7.096