return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: M06-2X/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/Def2TZVPP
 hartrees
Energy at 0K-541.078986
Energy at 298.15K 
HF Energy-541.078986
Nuclear repulsion energy108.293075
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 M06-2X/Def2TZVPP
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 892 892 134.04 5.24 0.36 0.52
2 A1 370 370 9.57 0.82 0.59 0.74
3 B2 870 870 193.85 5.19 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1066.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1066.2 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 M06-2X/Def2TZVPP
ABC
0.92260 0.31044 0.23228

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.564
F2 0.000 1.195 -0.470
F3 0.000 -1.195 -0.470

Atom - Atom Distances (Å)
  P1 F2 F3
P11.58111.5811
F21.58112.3909
F31.58112.3909

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 98.241
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.505      
2 F -0.252      
3 F -0.252      


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 1.165 1.165
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.118 0.000 0.000
y 0.000 -23.662 0.000
z 0.000 0.000 -22.259
Traceless
 xyz
x 0.842 0.000 0.000
y 0.000 -1.473 0.000
z 0.000 0.000 0.631
Polar
3z2-r21.262
x2-y21.544
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.897 0.000 0.000
y 0.000 3.440 0.000
z 0.000 0.000 3.086


<r2> (average value of r2) Å2
<r2> 48.650
(<r2>)1/2 6.975