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

using model chemistry: B2PLYP/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP/Def2TZVPP
 hartrees
Energy at 0K-540.943547
Energy at 298.15K 
HF Energy-540.743415
Nuclear repulsion energy107.607863
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 B2PLYP/Def2TZVPP
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 858 858 121.58 6.56 0.29 0.45
2 A1 359 359 8.07 0.99 0.59 0.74
3 B2 842 842 181.14 5.88 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1029.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1029.5 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 B2PLYP/Def2TZVPP
ABC
0.92227 0.30445 0.22889

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
P1 0.000 0.000 0.565
F2 0.000 1.207 -0.470
F3 0.000 -1.207 -0.470

Atom - Atom Distances (Å)
  P1 F2 F3
P11.59011.5901
F21.59012.4143
F31.59012.4143

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 98.783
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 P 0.516      
2 F -0.258      
3 F -0.258      


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 1.090 1.090
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.270 0.000 0.000
y 0.000 -23.687 0.000
z 0.000 0.000 -22.297
Traceless
 xyz
x 0.721 0.000 0.000
y 0.000 -1.403 0.000
z 0.000 0.000 0.682
Polar
3z2-r21.363
x2-y21.416
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.842 0.000 0.000
y 0.000 3.551 0.000
z 0.000 0.000 3.150


<r2> (average value of r2) Å2
<r2> 49.207
(<r2>)1/2 7.015