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-pVDZ

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-pVDZ
 hartrees
Energy at 0K-539.672182
Energy at 298.15K 
HF Energy-539.672182
Nuclear repulsion energy106.736348
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-pVDZ
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 904 824 158.79 6.43 0.47 0.64
2 A1 368 335 10.43 0.40 0.52 0.69
3 B2 879 802 210.97 5.38 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1075.0 cm-1
Scaled (by 0.912) Zero Point Vibrational Energy (zpe) 980.4 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 HF/daug-cc-pVDZ
ABC
0.87374 0.30595 0.22660

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.580
F2 0.000 1.204 -0.483
F3 0.000 -1.204 -0.483

Atom - Atom Distances (Å)
  P1 F2 F3
P11.60651.6065
F21.60652.4084
F31.60652.4084

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 97.110
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 1.245      
2 F -0.622      
3 F -0.622      


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 1.533 1.533
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.144 0.000 0.000
y 0.000 -24.324 0.000
z 0.000 0.000 -22.668
Traceless
 xyz
x 1.352 0.000 0.000
y 0.000 -1.918 0.000
z 0.000 0.000 0.566
Polar
3z2-r21.132
x2-y22.180
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.594 0.000 0.000
y 0.000 3.727 0.000
z 0.000 0.000 3.459


<r2> (average value of r2) Å2
<r2> 49.746
(<r2>)1/2 7.053