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All results from a given calculation for DF (Hydrofluoric acid-d)

using model chemistry: PBEPBE/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at PBEPBE/6-31G(2df,p)
 hartrees
Energy at 0K-100.333013
Energy at 298.15K 
Nuclear repulsion energy5.137673
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 PBEPBE/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at PBEPBE/6-31G(2df,p)
B
10.77262

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 0.093
H2 0.000 0.000 -0.834

Atom - Atom Distances (Å)
  F1 H2
F10.9270
H20.9270

picture of Hydrofluoric acid-d state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.318      
2 H 0.318      


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 -1.685 1.685
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -5.383 0.000 0.000
y 0.000 -5.383 0.000
z 0.000 0.000 -3.526
Traceless
 xyz
x -0.929 0.000 0.000
y 0.000 -0.929 0.000
z 0.000 0.000 1.857
Polar
3z2-r23.714
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.470 0.000 0.000
y 0.000 0.470 0.000
z 0.000 0.000 0.800


<r2> (average value of r2) Å2
<r2> 3.749
(<r2>)1/2 1.936