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

using model chemistry: PBEPBE/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 PBEPBE/3-21G
 hartrees
Energy at 0K-537.847566
Energy at 298.15K 
HF Energy-537.847566
Nuclear repulsion energy101.572113
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 PBEPBE/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 788 781 30.39 9.91 0.25 0.40
2 A1 301 298 7.96 1.96 0.72 0.84
3 B2 805 797 55.49 7.22 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 946.6 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 937.9 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 PBEPBE/3-21G
ABC
0.82026 0.27151 0.20399

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.599
F2 0.000 1.278 -0.499
F3 0.000 -1.278 -0.499

Atom - Atom Distances (Å)
  P1 F2 F3
P11.68481.6848
F21.68482.5566
F31.68482.5566

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 98.706
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.639      
2 F -0.319      
3 F -0.319      


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 1.152 1.152
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.578 0.000 0.000
y 0.000 -23.860 0.000
z 0.000 0.000 -22.046
Traceless
 xyz
x 1.375 0.000 0.000
y 0.000 -2.049 0.000
z 0.000 0.000 0.673
Polar
3z2-r21.346
x2-y22.283
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.759 0.000 0.000
y 0.000 3.265 0.000
z 0.000 0.000 2.451


<r2> (average value of r2) Å2
<r2> 53.316
(<r2>)1/2 7.302