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

using model chemistry: M06-2X/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/6-31+G**
 hartrees
Energy at 0K-540.952626
Energy at 298.15K 
HF Energy-540.952626
Nuclear repulsion energy106.526517
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 M06-2X/6-31+G**
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 876 834 144.82 7.76 0.52 0.68
2 A1 351 335 11.26 0.83 0.62 0.77
3 B2 857 816 207.14 6.47 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1041.9 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 992.1 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 M06-2X/6-31+G**
ABC
0.88406 0.30205 0.22513

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.577
F2 0.000 1.212 -0.481
F3 0.000 -1.212 -0.481

Atom - Atom Distances (Å)
  P1 F2 F3
P11.60821.6082
F21.60822.4239
F31.60822.4239

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 97.808
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.659      
2 F -0.330      
3 F -0.330      


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 1.522 1.522
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.255 0.000 0.000
y 0.000 -24.275 0.000
z 0.000 0.000 -22.429
Traceless
 xyz
x 1.097 0.000 0.000
y 0.000 -1.933 0.000
z 0.000 0.000 0.836
Polar
3z2-r21.672
x2-y22.020
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.267 0.000 0.000
y 0.000 3.467 0.000
z 0.000 0.000 3.077


<r2> (average value of r2) Å2
<r2> 49.939
(<r2>)1/2 7.067