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

using model chemistry: B3PW91/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 B3PW91/Def2TZVPP
 hartrees
Energy at 0K-541.057470
Energy at 298.15K 
HF Energy-541.057470
Nuclear repulsion energy107.660448
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 B3PW91/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 859 859 120.81 6.09 0.30 0.47
2 A1 357 357 7.53 0.94 0.60 0.75
3 B2 843 843 179.96 5.65 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1029.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1029.2 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 B3PW91/Def2TZVPP
ABC
0.92610 0.30422 0.22899

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.563
F2 0.000 1.208 -0.469
F3 0.000 -1.208 -0.469

Atom - Atom Distances (Å)
  P1 F2 F3
P11.58911.5891
F21.58912.4153
F31.58912.4153

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 98.922
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.476      
2 F -0.238      
3 F -0.238      


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 1.019 1.019
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.113 0.000 0.000
y 0.000 -23.401 0.000
z 0.000 0.000 -22.132
Traceless
 xyz
x 0.654 0.000 0.000
y 0.000 -1.279 0.000
z 0.000 0.000 0.625
Polar
3z2-r21.250
x2-y21.289
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.877 0.000 0.000
y 0.000 3.559 0.000
z 0.000 0.000 3.173


<r2> (average value of r2) Å2
<r2> 49.062
(<r2>)1/2 7.004