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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

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=FULLultrafine/cc-pVDZ
 hartrees
Energy at 0K-540.781930
Energy at 298.15K 
HF Energy-540.624679
Nuclear repulsion energy104.559195
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=FULLultrafine/cc-pVDZ
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 845 809 96.08 7.76 0.23 0.37
2 A1 335 321 9.64 1.26 0.68 0.81
3 B2 841 806 145.55 6.31 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1010.2 cm-1
Scaled (by 0.9582) Zero Point Vibrational Energy (zpe) 968.0 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=FULLultrafine/cc-pVDZ
ABC
0.87244 0.28714 0.21604

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.580
F2 0.000 1.243 -0.484
F3 0.000 -1.243 -0.484

Atom - Atom Distances (Å)
  P1 F2 F3
P11.63631.6363
F21.63632.4861
F31.63632.4861

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 98.868
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.635      
2 F -0.318      
3 F -0.318      


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 1.493 1.493
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.745 0.000 0.000
y 0.000 -23.887 0.000
z 0.000 0.000 -21.757
Traceless
 xyz
x 1.077 0.000 0.000
y 0.000 -2.136 0.000
z 0.000 0.000 1.059
Polar
3z2-r22.119
x2-y22.142
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.184 0.000 0.000
y 0.000 3.172 0.000
z 0.000 0.000 2.618


<r2> (average value of r2) Å2
<r2> 51.108
(<r2>)1/2 7.149