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

using model chemistry: PBEPBE/TZVP

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/TZVP
 hartrees
Energy at 0K-540.799476
Energy at 298.15K 
HF Energy-540.799476
Nuclear repulsion energy104.434242
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/TZVP
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 792 783 108.96 8.71 0.29 0.45
2 A1 321 318 7.37 1.76 0.69 0.82
3 B2 773 765 172.29 7.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 943.2 cm-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 932.6 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 PBEPBE/TZVP
ABC
0.87334 0.28592 0.21540

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.580
F2 0.000 1.246 -0.483
F3 0.000 -1.246 -0.483

Atom - Atom Distances (Å)
  P1 F2 F3
P11.63801.6380
F21.63802.4914
F31.63802.4914

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 99.018
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.519      
2 F -0.259      
3 F -0.259      


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 1.419 1.419
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.331 0.000 0.000
y 0.000 -24.256 0.000
z 0.000 0.000 -22.175
Traceless
 xyz
x 0.885 0.000 0.000
y 0.000 -2.003 0.000
z 0.000 0.000 1.118
Polar
3z2-r22.236
x2-y21.925
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.576 0.000 0.000
y 0.000 3.591 0.000
z 0.000 0.000 3.054


<r2> (average value of r2) Å2
<r2> 51.502
(<r2>)1/2 7.176