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

using model chemistry: HF/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 HF/6-311+G(3df,2p)
 hartrees
Energy at 0K-539.740634
Energy at 298.15K 
HF Energy-539.740634
Nuclear repulsion energy109.889656
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 HF/6-311+G(3df,2p)
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 925 841 165.14 5.41 0.63 0.77
2 A1 398 362 10.99 0.32 0.45 0.62
3 B2 903 820 213.06 4.72 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1113.1 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 1011.4 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 HF/6-311+G(3df,2p)
ABC
0.94440 0.32072 0.23942

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.558
F2 0.000 1.176 -0.465
F3 0.000 -1.176 -0.465

Atom - Atom Distances (Å)
  P1 F2 F3
P11.55861.5586
F21.55862.3523
F31.55862.3523

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 97.979
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.608      
2 F -0.304      
3 F -0.304      


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 1.039 1.039
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.165 0.000 0.000
y 0.000 -23.673 0.000
z 0.000 0.000 -22.783
Traceless
 xyz
x 1.063 0.000 0.000
y 0.000 -1.199 0.000
z 0.000 0.000 0.136
Polar
3z2-r20.271
x2-y21.508
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.502 0.000 0.000
y 0.000 3.482 0.000
z 0.000 0.000 3.228


<r2> (average value of r2) Å2
<r2> 47.745
(<r2>)1/2 6.910