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: BLYP/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 BLYP/cc-pVDZ
 hartrees
Energy at 0K-541.040521
Energy at 298.15K 
HF Energy-541.040521
Nuclear repulsion energy103.005713
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 BLYP/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 792 794 76.51 8.14 0.22 0.36
2 A1 310 311 6.85 1.45 0.69 0.82
3 B2 791 792 122.53 6.69 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 946.7 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 948.2 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 BLYP/cc-pVDZ
ABC
0.86085 0.27619 0.20910

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.584
F2 0.000 1.267 -0.487
F3 0.000 -1.267 -0.487

Atom - Atom Distances (Å)
  P1 F2 F3
P11.65951.6595
F21.65952.5349
F31.65952.5349

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 99.589
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.538      
2 F -0.269      
3 F -0.269      


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 1.322 1.322
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.803 0.000 0.000
y 0.000 -23.531 0.000
z 0.000 0.000 -21.527
Traceless
 xyz
x 0.726 0.000 0.000
y 0.000 -1.866 0.000
z 0.000 0.000 1.140
Polar
3z2-r22.281
x2-y21.728
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.198 0.000 0.000
y 0.000 3.332 0.000
z 0.000 0.000 2.754


<r2> (average value of r2) Å2
<r2> 52.224
(<r2>)1/2 7.227