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All results from a given calculation for DCl (Hydrochloric acid-d)

using model chemistry: wB97X-D/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 wB97X-D/TZVP
 hartrees
Energy at 0K-460.811896
Energy at 298.15K 
HF Energy-460.811896
Nuclear repulsion energy6.999610
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 wB97X-D/TZVP
Rotational Constants (cm-1) from geometry optimized at wB97X-D/TZVP
B
10.41835

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.071
H2 0.000 0.000 -1.214

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.2852
H21.2852

picture of Hydrochloric acid-d state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.189      
2 H 0.189      


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 -1.444 1.444
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.889 0.000 0.000
y 0.000 -13.889 0.000
z 0.000 0.000 -10.216
Traceless
 xyz
x -1.836 0.000 0.000
y 0.000 -1.836 0.000
z 0.000 0.000 3.673
Polar
3z2-r27.346
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 1.033 0.000 0.000
y 0.000 1.033 0.000
z 0.000 0.000 1.951


<r2> (average value of r2) Å2
<r2> 9.470
(<r2>)1/2 3.077