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

using model chemistry: HSEh1PBE/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/cc-pVTZ
 hartrees
Energy at 0K-540.868825
Energy at 298.15K 
HF Energy-540.868825
Nuclear repulsion energy107.423453
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 HSEh1PBE/cc-pVTZ
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 864 830 115.17 5.86 0.28 0.43
2 A1 356 343 7.72 0.82 0.59 0.74
3 B2 848 815 169.55 5.20 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1034.0 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 993.7 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 HSEh1PBE/cc-pVTZ
ABC
0.91547 0.30407 0.22825

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.567
F2 0.000 1.208 -0.472
F3 0.000 -1.208 -0.472

Atom - Atom Distances (Å)
  P1 F2 F3
P11.59321.5932
F21.59322.4159
F31.59322.4159

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 98.609
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.507      
2 F -0.254      
3 F -0.254      


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 1.046 1.046
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.043 0.000 0.000
y 0.000 -23.368 0.000
z 0.000 0.000 -22.073
Traceless
 xyz
x 0.677 0.000 0.000
y 0.000 -1.310 0.000
z 0.000 0.000 0.632
Polar
3z2-r21.265
x2-y21.325
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.849 0.000 0.000
y 0.000 3.475 0.000
z 0.000 0.000 3.092


<r2> (average value of r2) Å2
<r2> 49.143
(<r2>)1/2 7.010