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

using model chemistry: BLYP/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 BLYP/6-31+G**
 hartrees
Energy at 0K-541.043214
Energy at 298.15K 
HF Energy-541.043214
Nuclear repulsion energy103.646872
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 BLYP/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 771 767 113.56 11.35 0.42 0.59
2 A1 308 306 7.25 1.47 0.67 0.80
3 B2 757 753 183.03 8.81 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 917.8 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 913.0 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 BLYP/6-31+G**
ABC
0.86728 0.28038 0.21188

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.582
F2 0.000 1.258 -0.485
F3 0.000 -1.258 -0.485

Atom - Atom Distances (Å)
  P1 F2 F3
P11.64971.6497
F21.64972.5158
F31.64972.5158

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 99.374
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.634      
2 F -0.317      
3 F -0.317      


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 1.552 1.552
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.693 0.000 0.000
y 0.000 -24.758 0.000
z 0.000 0.000 -22.498
Traceless
 xyz
x 0.935 0.000 0.000
y 0.000 -2.162 0.000
z 0.000 0.000 1.228
Polar
3z2-r22.455
x2-y22.065
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.377 0.000 0.000
y 0.000 4.005 0.000
z 0.000 0.000 3.481


<r2> (average value of r2) Å2
<r2> 52.365
(<r2>)1/2 7.236