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

using model chemistry: B3LYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/STO-3G
 hartrees
Energy at 0K-534.221877
Energy at 298.15K 
HF Energy-534.221877
Nuclear repulsion energy103.499787
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 B3LYP/STO-3G
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 913 815 13.15 6.55 0.12 0.22
2 A1 359 321 5.66 1.40 0.73 0.84
3 B2 879 785 42.76 3.43 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1075.8 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 960.0 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 B3LYP/STO-3G
ABC
0.76476 0.30037 0.21567

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.620
F2 0.000 1.215 -0.517
F3 0.000 -1.215 -0.517

Atom - Atom Distances (Å)
  P1 F2 F3
P11.66401.6640
F21.66402.4307
F31.66402.4307

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 93.836
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.386      
2 F -0.193      
3 F -0.193      


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 0.640 0.640
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.994 0.000 0.000
y 0.000 -19.899 0.000
z 0.000 0.000 -19.308
Traceless
 xyz
x 1.609 0.000 0.000
y 0.000 -1.247 0.000
z 0.000 0.000 -0.362
Polar
3z2-r2-0.724
x2-y21.904
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.712 0.000 0.000
y 0.000 2.073 0.000
z 0.000 0.000 1.394


<r2> (average value of r2) Å2
<r2> 49.065
(<r2>)1/2 7.005