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

using model chemistry: HF/TZVP

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/TZVP
 hartrees
Energy at 0K-100.061784
Energy at 298.15K 
HF Energy-100.061784
Nuclear repulsion energy5.289566
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/TZVP
Rotational Constants (cm-1) from geometry optimized at HF/TZVP
B
11.41902

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 0.090
H2 0.000 0.000 -0.810

Atom - Atom Distances (Å)
  F1 H2
F10.9004
H20.9004

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 HF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.368      
2 H 0.368      


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 -2.021 2.021
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -5.596 0.000 0.000
y 0.000 -5.596 0.000
z 0.000 0.000 -3.564
Traceless
 xyz
x -1.016 0.000 0.000
y 0.000 -1.016 0.000
z 0.000 0.000 2.032
Polar
3z2-r24.063
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 0.314 0.000 0.000
y 0.000 0.314 0.000
z 0.000 0.000 0.648


<r2> (average value of r2) Å2
<r2> 3.802
(<r2>)1/2 1.950