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

using model chemistry: PBEPBEultrafine/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBEultrafine/6-31G*
 hartrees
Energy at 0K-540.680771
Energy at 298.15K 
HF Energy-540.680771
Nuclear repulsion energy105.250178
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 PBEPBEultrafine/6-31G*
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 829 815 77.71 7.86 0.28 0.43
2 A1 316 311 7.30 1.27 0.70 0.82
3 B2 838 824 122.89 6.52 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 991.3 cm-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 974.9 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 PBEPBEultrafine/6-31G*
ABC
0.91046 0.28638 0.21786

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.568
F2 0.000 1.245 -0.473
F3 0.000 -1.245 -0.473

Atom - Atom Distances (Å)
  P1 F2 F3
P11.62301.6230
F21.62302.4893
F31.62302.4893

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 100.148
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.602      
2 F -0.301      
3 F -0.301      


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 0.941 0.941
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.811 0.000 0.000
y 0.000 -22.975 0.000
z 0.000 0.000 -21.610
Traceless
 xyz
x 0.482 0.000 0.000
y 0.000 -1.265 0.000
z 0.000 0.000 0.783
Polar
3z2-r21.566
x2-y21.165
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.493 0.000 0.000
y 0.000 3.348 0.000
z 0.000 0.000 2.738


<r2> (average value of r2) Å2
<r2> 50.586
(<r2>)1/2 7.112