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

using model chemistry: mPW1PW91/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-31G**
 hartrees
Energy at 0K-540.989129
Energy at 298.15K 
HF Energy-540.989129
Nuclear repulsion energy106.784005
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 mPW1PW91/6-31G**
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 880 837 99.95 6.56 0.30 0.47
2 A1 341 325 9.74 1.00 0.68 0.81
3 B2 882 840 147.24 5.60 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1051.6 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 1000.6 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 mPW1PW91/6-31G**
ABC
0.92023 0.29767 0.22492

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.565
F2 0.000 1.221 -0.471
F3 0.000 -1.221 -0.471

Atom - Atom Distances (Å)
  P1 F2 F3
P11.60121.6012
F21.60122.4417
F31.60122.4417

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 99.357
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.694      
2 F -0.347      
3 F -0.347      


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 1.125 1.125
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.556 0.000 0.000
y 0.000 -23.125 0.000
z 0.000 0.000 -21.608
Traceless
 xyz
x 0.810 0.000 0.000
y 0.000 -1.543 0.000
z 0.000 0.000 0.733
Polar
3z2-r21.467
x2-y21.569
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.472 0.000 0.000
y 0.000 3.147 0.000
z 0.000 0.000 2.580


<r2> (average value of r2) Å2
<r2> 49.413
(<r2>)1/2 7.029