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

using model chemistry: B2PLYP/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP/6-31+G**
 hartrees
Energy at 0K-540.772522
Energy at 298.15K 
HF Energy-540.622706
Nuclear repulsion energy105.415959
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 B2PLYP/6-31+G**
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 828 789 134.46 10.09 0.43 0.60
2 A1 335 319 9.58 1.09 0.64 0.78
3 B2 813 774 201.82 7.78 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 988.1 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 941.0 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 B2PLYP/6-31+G**
ABC
0.88022 0.29306 0.21986

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.578
F2 0.000 1.230 -0.482
F3 0.000 -1.230 -0.482

Atom - Atom Distances (Å)
  P1 F2 F3
P11.62371.6237
F21.62372.4608
F31.62372.4608

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 98.542
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.676      
2 F -0.338      
3 F -0.338      


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 1.584 1.584
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.482 0.000 0.000
y 0.000 -24.643 0.000
z 0.000 0.000 -22.536
Traceless
 xyz
x 1.108 0.000 0.000
y 0.000 -2.135 0.000
z 0.000 0.000 1.027
Polar
3z2-r22.054
x2-y22.162
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.214 0.000 0.000
y 0.000 3.676 0.000
z 0.000 0.000 3.216


<r2> (average value of r2) Å2
<r2> 50.938
(<r2>)1/2 7.137