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

using model chemistry: HF/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 HF/6-31G**
 hartrees
Energy at 0K-460.066214
Energy at 298.15K-460.064658
Nuclear repulsion energy7.108094
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2280 2058 17.53      

Unscaled Zero Point Vibrational Energy (zpe) 1140.1 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1029.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at HF/6-31G**
B
5.52639

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.070
H2 0.000 0.000 -1.195

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.2656
H21.2656

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 HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.192 -0.267    
2 H 0.192 0.267    


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 -1.471 1.471
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.921 0.000 0.000
y 0.000 0.921 0.000
z 0.000 0.000 1.911


<r2> (average value of r2) Å2
<r2> 9.506
(<r2>)1/2 3.083