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/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-539.754790
Energy at 298.15K 
HF Energy-539.754790
Nuclear repulsion energy109.644375
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/daug-cc-pVTZ
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 935 845 162.98 5.87 0.68 0.81
2 A1 404 365 11.48 0.29 0.47 0.64
3 B2 910 823 210.77 4.67 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1124.4 cm-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 1017.1 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/daug-cc-pVTZ
ABC
0.93602 0.32009 0.23852

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.560
F2 0.000 1.177 -0.467
F3 0.000 -1.177 -0.467

Atom - Atom Distances (Å)
  P1 F2 F3
P11.56251.5625
F21.56252.3546
F31.56252.3546

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 97.782
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 1.392      
2 F -0.696      
3 F -0.696      


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 1.092 1.092
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.120 0.000 0.000
y 0.000 -23.714 0.000
z 0.000 0.000 -22.760
Traceless
 xyz
x 1.117 0.000 0.000
y 0.000 -1.275 0.000
z 0.000 0.000 0.157
Polar
3z2-r20.315
x2-y21.594
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.731 0.000 0.000
y 0.000 3.620 0.000
z 0.000 0.000 3.386


<r2> (average value of r2) Å2
<r2> 47.865
(<r2>)1/2 6.918