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

using model chemistry: PBEPBE/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 PBEPBE/6-31G*
 hartrees
Energy at 0K-460.586440
Energy at 298.15K-460.584883
Nuclear repulsion energy6.938376
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 PBEPBE/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 2063 2033 4.61      

Unscaled Zero Point Vibrational Energy (zpe) 1031.3 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 1016.5 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 PBEPBE/6-31G*
B
5.26564

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/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 -1.225

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.2966
H21.2966

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 PBEPBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.232      
2 H 0.232      


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 -1.490 1.490
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.904 0.000 0.000
y 0.000 -13.904 0.000
z 0.000 0.000 -10.303
Traceless
 xyz
x -1.801 0.000 0.000
y 0.000 -1.801 0.000
z 0.000 0.000 3.601
Polar
3z2-r27.203
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 1.967


<r2> (average value of r2) Å2
<r2> 9.522
(<r2>)1/2 3.086