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

using model chemistry: BLYP/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 BLYP/6-31G
 hartrees
Energy at 0K-540.938167
Energy at 298.15K 
HF Energy-540.938167
Nuclear repulsion energy98.240940
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/6-31G
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 720 714 43.45 11.01 0.23 0.38
2 A1 258 256 8.53 2.54 0.72 0.84
3 B2 724 719 74.08 8.43 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 851.2 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 844.8 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/6-31G
ABC
0.77132 0.25328 0.19067

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.617
F2 0.000 1.324 -0.514
F3 0.000 -1.324 -0.514

Atom - Atom Distances (Å)
  P1 F2 F3
P11.74141.7414
F21.74142.6470
F31.74142.6470

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 98.932
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.723      
2 F -0.361      
3 F -0.361      


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 2.007 2.007
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.753 0.000 0.000
y 0.000 -25.243 0.000
z 0.000 0.000 -21.869
Traceless
 xyz
x 1.802 0.000 0.000
y 0.000 -3.432 0.000
z 0.000 0.000 1.630
Polar
3z2-r23.259
x2-y23.490
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.962 0.000 0.000
y 0.000 3.695 0.000
z 0.000 0.000 2.836


<r2> (average value of r2) Å2
<r2> 56.346
(<r2>)1/2 7.506