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

using model chemistry: wB97X-D/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/SDD
 hartrees
Energy at 0K-540.946749
Energy at 298.15K 
HF Energy-540.946749
Nuclear repulsion energy100.639084
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 wB97X-D/SDD
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 772 772 83.41 12.26 0.23 0.37
2 A1 296 296 12.84 2.39 0.71 0.83
3 B2 756 756 124.89 9.17 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 911.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 911.9 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 wB97X-D/SDD
ABC
0.77874 0.27160 0.20137

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/SDD

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.614
F2 0.000 1.278 -0.512
F3 0.000 -1.278 -0.512

Atom - Atom Distances (Å)
  P1 F2 F3
P11.70361.7036
F21.70362.5562
F31.70362.5562

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 97.223
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.942      
2 F -0.471      
3 F -0.471      


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 2.632 2.632
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.595 0.000 0.000
y 0.000 -26.315 0.000
z 0.000 0.000 -22.315
Traceless
 xyz
x 2.719 0.000 0.000
y 0.000 -4.359 0.000
z 0.000 0.000 1.640
Polar
3z2-r23.280
x2-y24.719
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.901 0.000 0.000
y 0.000 3.492 0.000
z 0.000 0.000 2.725


<r2> (average value of r2) Å2
<r2> 54.403
(<r2>)1/2 7.376