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

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-540.797606
Energy at 298.15K 
HF Energy-540.797606
Nuclear repulsion energy104.693144
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/aug-cc-pVDZ
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 836 804 118.57 8.68 0.33 0.50
2 A1 326 314 6.83 0.86 0.60 0.75
3 B2 816 786 178.87 7.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 988.9 cm-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 951.5 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/aug-cc-pVDZ
ABC
0.85498 0.29153 0.21740

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.586
F2 0.000 1.234 -0.489
F3 0.000 -1.234 -0.489

Atom - Atom Distances (Å)
  P1 F2 F3
P11.63631.6363
F21.63632.4673
F31.63632.4673

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 97.865
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.896      
2 F -0.448      
3 F -0.448      


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 1.393 1.393
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.374 0.000 0.000
y 0.000 -24.154 0.000
z 0.000 0.000 -22.401
Traceless
 xyz
x 0.904 0.000 0.000
y 0.000 -1.767 0.000
z 0.000 0.000 0.863
Polar
3z2-r21.726
x2-y21.781
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.608 0.000 0.000
y 0.000 4.112 0.000
z 0.000 0.000 3.786


<r2> (average value of r2) Å2
<r2> 51.198
(<r2>)1/2 7.155