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

using model chemistry: B3LYP/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-541.200290
Energy at 298.15K 
HF Energy-541.200290
Nuclear repulsion energy107.214830
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/cc-pVQZ
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 841 814 116.02 6.24 0.33 0.49
2 A1 353 342 7.27 0.78 0.56 0.71
3 B2 822 797 171.10 5.53 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1007.9 cm-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 976.4 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/cc-pVQZ
ABC
0.91523 0.30228 0.22723

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.567
F2 0.000 1.211 -0.472
F3 0.000 -1.211 -0.472

Atom - Atom Distances (Å)
  P1 F2 F3
P11.59601.5960
F21.59602.4230
F31.59602.4230

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 98.768
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.654      
2 F -0.327      
3 F -0.327      


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 1.095 1.095
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.301 0.000 0.000
y 0.000 -23.711 0.000
z 0.000 0.000 -22.327
Traceless
 xyz
x 0.718 0.000 0.000
y 0.000 -1.397 0.000
z 0.000 0.000 0.679
Polar
3z2-r21.359
x2-y21.410
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.307 0.000 0.000
y 0.000 3.787 0.000
z 0.000 0.000 3.445


<r2> (average value of r2) Å2
<r2> 49.478
(<r2>)1/2 7.034