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

using model chemistry: PBE1PBE/3-21G*

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/3-21G*
 hartrees
Energy at 0K-538.007183
Energy at 298.15K 
HF Energy-538.007183
Nuclear repulsion energy107.152000
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/3-21G*
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 917 880 73.97 6.59 0.28 0.44
2 A1 353 339 11.36 1.01 0.71 0.83
3 B2 938 900 106.10 5.59 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1103.9 cm-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 1059.5 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/3-21G*
ABC
0.93383 0.29848 0.22618

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.561
F2 0.000 1.219 -0.468
F3 0.000 -1.219 -0.468

Atom - Atom Distances (Å)
  P1 F2 F3
P11.59511.5951
F21.59512.4384
F31.59512.4384

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 99.695
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.614      
2 F -0.307      
3 F -0.307      


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 1.014 1.014
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.343 0.000 0.000
y 0.000 -23.191 0.000
z 0.000 0.000 -21.739
Traceless
 xyz
x 1.122 0.000 0.000
y 0.000 -1.650 0.000
z 0.000 0.000 0.528
Polar
3z2-r21.057
x2-y21.848
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.992 0.000 0.000
y 0.000 2.797 0.000
z 0.000 0.000 2.168


<r2> (average value of r2) Å2
<r2> 49.209
(<r2>)1/2 7.015