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

using model chemistry: B97D3/6-311G**

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 B97D3/6-311G**
 hartrees
Energy at 0K-460.847104
Energy at 298.15K 
HF Energy-460.847104
Nuclear repulsion energy6.995430
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 B97D3/6-311G**
Rotational Constants (cm-1) from geometry optimized at B97D3/6-311G**
B
10.40590

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

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 -1.215

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.2860
H21.2860

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 B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.180      
2 H 0.180      


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 -1.407 1.407
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.150 0.000 0.000
y 0.000 -14.150 0.000
z 0.000 0.000 -10.455
Traceless
 xyz
x -1.847 0.000 0.000
y 0.000 -1.847 0.000
z 0.000 0.000 3.695
Polar
3z2-r27.389
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 1.017 0.000 0.000
y 0.000 1.017 0.000
z 0.000 0.000 1.986


<r2> (average value of r2) Å2
<r2> 9.630
(<r2>)1/2 3.103