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

using model chemistry: B97D3/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-31G**
 hartrees
Energy at 0K-540.930715
Energy at 298.15K 
HF Energy-540.930715
Nuclear repulsion energy105.276458
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 B97D3/6-31G**
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 825 825 82.08 7.65 0.28 0.44
2 A1 321 321 7.73 1.22 0.69 0.82
3 B2 832 832 128.86 6.41 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 989.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 989.0 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 B97D3/6-31G**
ABC
0.91449 0.28594 0.21783

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.567
F2 0.000 1.246 -0.472
F3 0.000 -1.246 -0.472

Atom - Atom Distances (Å)
  P1 F2 F3
P11.62231.6223
F21.62232.4913
F31.62232.4913

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 100.316
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.642      
2 F -0.321      
3 F -0.321      


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 1.040 1.040
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.518 0.000 0.000
y 0.000 -23.045 0.000
z 0.000 0.000 -21.500
Traceless
 xyz
x 0.755 0.000 0.000
y 0.000 -1.537 0.000
z 0.000 0.000 0.782
Polar
3z2-r21.563
x2-y21.528
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.492 0.000 0.000
y 0.000 3.323 0.000
z 0.000 0.000 2.709


<r2> (average value of r2) Å2
<r2> 50.521
(<r2>)1/2 7.108