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

using model chemistry: B2PLYP/3-21G

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/3-21G
 hartrees
Energy at 0K-537.876755
Energy at 298.15K 
HF Energy-537.779559
Nuclear repulsion energy103.114959
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/3-21G
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 840 840 41.84 11.50 0.23 0.37
2 A1 324 324 12.94 1.78 0.72 0.84
3 B2 856 856 67.61 7.77 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1009.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1009.6 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/3-21G
ABC
0.83217 0.28228 0.21078

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.594
F2 0.000 1.254 -0.495
F3 0.000 -1.254 -0.495

Atom - Atom Distances (Å)
  P1 F2 F3
P11.66101.6610
F21.66102.5074
F31.66102.5074

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 98.013
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.784      
2 F -0.392      
3 F -0.392      


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 1.591 1.591
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.287 0.000 0.000
y 0.000 -24.517 0.000
z 0.000 0.000 -22.156
Traceless
 xyz
x 2.049 0.000 0.000
y 0.000 -2.796 0.000
z 0.000 0.000 0.747
Polar
3z2-r21.493
x2-y23.230
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.768 0.000 0.000
y 0.000 3.102 0.000
z 0.000 0.000 2.270


<r2> (average value of r2) Å2
<r2> 52.154
(<r2>)1/2 7.222