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: B3LYP/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/6-31G(2df,p)
 hartrees
Energy at 0K-541.064905
Energy at 298.15K 
HF Energy-541.064905
Nuclear repulsion energy107.584881
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 B3LYP/6-31G(2df,p)
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 859 829 92.63 6.18 0.28 0.44
2 A1 351 339 6.86 0.70 0.59 0.74
3 B2 857 827 134.60 4.81 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1033.4 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 997.3 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 B3LYP/6-31G(2df,p)
ABC
0.93528 0.30194 0.22825

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.561
F2 0.000 1.212 -0.467
F3 0.000 -1.212 -0.467

Atom - Atom Distances (Å)
  P1 F2 F3
P11.58921.5892
F21.58922.4243
F31.58922.4243

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 99.413
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.243      
2 F -0.122      
3 F -0.122      


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 0.824 0.824
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.852 0.000 0.000
y 0.000 -22.797 0.000
z 0.000 0.000 -21.777
Traceless
 xyz
x 0.435 0.000 0.000
y 0.000 -0.983 0.000
z 0.000 0.000 0.548
Polar
3z2-r21.096
x2-y20.945
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.947 0.000 0.000
y 0.000 3.429 0.000
z 0.000 0.000 3.002


<r2> (average value of r2) Å2
<r2> 48.920
(<r2>)1/2 6.994