return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/CEP-121G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/CEP-121G*
 hartrees
Energy at 0K-54.114524
Energy at 298.15K 
HF Energy-54.114524
Nuclear repulsion energy33.975467
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 HF/CEP-121G*
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 890 804 166.19 5.87 0.39 0.56
2 A1 381 344 12.11 0.69 0.58 0.73
3 B2 864 781 222.39 5.27 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1067.2 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 964.1 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 HF/CEP-121G*
ABC
0.88882 0.30762 0.22852

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.575
F2 0.000 1.201 -0.479
F3 0.000 -1.201 -0.479

Atom - Atom Distances (Å)
  P1 F2 F3
P11.59801.5980
F21.59802.4019
F31.59802.4019

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 97.442
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.682      
2 F -0.341      
3 F -0.341      


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 1.645 1.645
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.949 0.000 0.000
y 0.000 -23.329 0.000
z 0.000 0.000 -21.415
Traceless
 xyz
x 1.423 0.000 0.000
y 0.000 -2.147 0.000
z 0.000 0.000 0.724
Polar
3z2-r21.448
x2-y22.380
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.786 0.000 0.000
y 0.000 3.143 0.000
z 0.000 0.000 2.738


<r2> (average value of r2) Å2
<r2> 38.737
(<r2>)1/2 6.224