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

using model chemistry: LSDA/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 LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-99.979324
Energy at 298.15K 
Nuclear repulsion energy5.142343
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 LSDA/6-31G(2df,p)
Rotational Constants (cm-1) from geometry optimized at LSDA/6-31G(2df,p)
B
10.79222

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/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
F10.9262
H20.9262

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 LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.344      
2 H 0.344      


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 -1.747 1.747
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -5.401 0.000 0.000
y 0.000 -5.401 0.000
z 0.000 0.000 -3.501
Traceless
 xyz
x -0.950 0.000 0.000
y 0.000 -0.950 0.000
z 0.000 0.000 1.900
Polar
3z2-r23.800
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 0.466 0.000 0.000
y 0.000 0.466 0.000
z 0.000 0.000 0.788


<r2> (average value of r2) Å2
<r2> 3.750
(<r2>)1/2 1.936