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

using model chemistry: LSDA/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 LSDA/6-311G*
 hartrees
Energy at 0K-459.674540
Energy at 298.15K-459.672983
Nuclear repulsion energy6.914383
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 LSDA/6-311G*
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 2012 1979 10.47      

Unscaled Zero Point Vibrational Energy (zpe) 1006.0 cm-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 989.6 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 LSDA/6-311G*
B
5.22928

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

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 -1.229

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.3011
H21.3011

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 LSDA/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.286      
2 H 0.286      


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 -1.612 1.612
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.454 0.000 0.000
y 0.000 -14.454 0.000
z 0.000 0.000 -10.451
Traceless
 xyz
x -2.002 0.000 0.000
y 0.000 -2.002 0.000
z 0.000 0.000 4.003
Polar
3z2-r28.007
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 0.962 0.000 0.000
y 0.000 0.962 0.000
z 0.000 0.000 1.993


<r2> (average value of r2) Å2
<r2> 9.793
(<r2>)1/2 3.129