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

using model chemistry: BLYP/6-31G*

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 BLYP/6-31G*
 hartrees
Energy at 0K-460.772036
Energy at 298.15K 
HF Energy-460.772036
Nuclear repulsion energy6.912063
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 BLYP/6-31G*
Rotational Constants (cm-1) from geometry optimized at BLYP/6-31G*
B
10.15936

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.072
H2 0.000 0.000 -1.228

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.3007
H21.3007

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.216      
2 H 0.216      


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 -1.438 1.438
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.905 0.000 0.000
y 0.000 -13.905 0.000
z 0.000 0.000 -10.355
Traceless
 xyz
x -1.775 0.000 0.000
y 0.000 -1.775 0.000
z 0.000 0.000 3.550
Polar
3z2-r27.101
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 0.923 0.000 0.000
y 0.000 0.923 0.000
z 0.000 0.000 1.995


<r2> (average value of r2) Å2
<r2> 9.546
(<r2>)1/2 3.090