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

using model chemistry: ROMP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at ROMP2/6-311G**
 hartrees
Energy at 0K-540.192595
Energy at 298.15K 
HF Energy-539.684254
Nuclear repulsion energy106.660193
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 ROMP2/6-311G**
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 854 854        
2 A1 357 357        
3 B2 840 840        

Unscaled Zero Point Vibrational Energy (zpe) 1025.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1025.4 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 ROMP2/6-311G**
ABC
0.91518 0.29751 0.22452

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.567
F2 0.000 1.221 -0.472
F3 0.000 -1.221 -0.472

Atom - Atom Distances (Å)
  P1 F2 F3
P11.60331.6033
F21.60332.4423
F31.60332.4423

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 99.217
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.938      
2 F -0.469      
3 F -0.469      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 50.094
(<r2>)1/2 7.078