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

using model chemistry: HF/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-54.011151
Energy at 298.15K 
HF Energy-54.011151
Nuclear repulsion energy31.935964
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/CEP-121G
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 783 714 127.86 15.10 0.23 0.37
2 A1 319 291 17.05 1.77 0.64 0.78
3 B2 766 699 160.90 11.86 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 933.7 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 852.0 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/CEP-121G
ABC
0.75259 0.27683 0.20239

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.625
F2 0.000 1.266 -0.521
F3 0.000 -1.266 -0.521

Atom - Atom Distances (Å)
  P1 F2 F3
P11.70741.7074
F21.70742.5319
F31.70742.5319

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 95.708
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 1.069      
2 F -0.535      
3 F -0.535      


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 3.434 3.434
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.591 0.000 0.000
y 0.000 -26.765 0.000
z 0.000 0.000 -21.856
Traceless
 xyz
x 3.720 0.000 0.000
y 0.000 -5.542 0.000
z 0.000 0.000 1.822
Polar
3z2-r23.645
x2-y26.174
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.245 0.000 0.000
y 0.000 3.411 0.000
z 0.000 0.000 2.755


<r2> (average value of r2) Å2
<r2> 42.596
(<r2>)1/2 6.527