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All results from a given calculation for HCl (Hydrogen chloride)

using model chemistry: LSDA/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-15.586420
Energy at 298.15K-15.586476
HF Energy-15.586420
Nuclear repulsion energy2.821186
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/CEP-121G*
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 2820 2820 20.65      

Unscaled Zero Point Vibrational Energy (zpe) 1409.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1409.8 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/CEP-121G*
B
9.98196

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/CEP-121G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.073
H2 0.000 0.000 -1.240

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.3130
H21.3130

picture of Hydrogen chloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.268      
2 H 0.268      


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 -1.483 1.483
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.541 0.000 0.000
y 0.000 -13.541 0.000
z 0.000 0.000 -9.631
Traceless
 xyz
x -1.955 0.000 0.000
y 0.000 -1.955 0.000
z 0.000 0.000 3.910
Polar
3z2-r27.820
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 1.219 0.000 0.000
y 0.000 1.219 0.000
z 0.000 0.000 2.093


<r2> (average value of r2) Å2
<r2> 9.219
(<r2>)1/2 3.036