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

using model chemistry: HF/CEP-31G

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 HF/CEP-31G
 hartrees
Energy at 0K-24.423504
Energy at 298.15K 
Nuclear repulsion energy4.021629
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 HF/CEP-31G
Rotational Constants (cm-1) from geometry optimized at HF/CEP-31G
B
10.91142

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 0.092
H2 0.000 0.000 -0.829

Atom - Atom Distances (Å)
  F1 H2
F10.9211
H20.9211

picture of Hydrofluoric acid-d state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.461      
2 H 0.461      


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 -2.374 2.374
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -5.611 0.000 0.000
y 0.000 -5.611 0.000
z 0.000 0.000 -3.624
Traceless
 xyz
x -0.993 0.000 0.000
y 0.000 -0.993 0.000
z 0.000 0.000 1.987
Polar
3z2-r23.974
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 0.097 0.000 0.000
y 0.000 0.097 0.000
z 0.000 0.000 0.641


<r2> (average value of r2) Å2
<r2> 3.837
(<r2>)1/2 1.959