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

using model chemistry: PBE1PBE/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBE1PBE/TZVP
 hartrees
Energy at 0K-540.818898
Energy at 298.15K 
HF Energy-540.818898
Nuclear repulsion energy106.259586
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 PBE1PBE/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 849 814 130.87 7.21 0.33 0.50
2 A1 349 335 9.56 1.31 0.69 0.81
3 B2 827 793 192.03 6.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1012.1 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 971.2 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 PBE1PBE/TZVP
ABC
0.89057 0.29847 0.22355

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.574
F2 0.000 1.219 -0.479
F3 0.000 -1.219 -0.479

Atom - Atom Distances (Å)
  P1 F2 F3
P11.61111.6111
F21.61112.4384
F31.61112.4384

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 98.355
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.557      
2 F -0.278      
3 F -0.278      


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 1.457 1.457
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.088 0.000 0.000
y 0.000 -24.155 0.000
z 0.000 0.000 -22.205
Traceless
 xyz
x 1.092 0.000 0.000
y 0.000 -2.009 0.000
z 0.000 0.000 0.917
Polar
3z2-r21.833
x2-y22.067
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.565 0.000 0.000
y 0.000 3.351 0.000
z 0.000 0.000 2.871


<r2> (average value of r2) Å2
<r2> 50.083
(<r2>)1/2 7.077