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

using model chemistry: M06-2X/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 M06-2X/6-31G**
 hartrees
Energy at 0K-460.760396
Energy at 298.15K 
HF Energy-460.760396
Nuclear repulsion energy7.025560
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 M06-2X/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 3001 2852 29.44 114.84 0.37 0.54

Unscaled Zero Point Vibrational Energy (zpe) 1500.4 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 1426.0 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 M06-2X/6-31G**
B
10.49573

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.071
H2 0.000 0.000 -1.209

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.2805
H21.2805

picture of Hydrogen chloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.198      
2 H 0.198      


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 -1.477 1.477
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.871 0.000 0.000
y 0.000 -13.871 0.000
z 0.000 0.000 -10.318
Traceless
 xyz
x -1.776 0.000 0.000
y 0.000 -1.776 0.000
z 0.000 0.000 3.552
Polar
3z2-r27.104
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 0.947 0.000 0.000
y 0.000 0.947 0.000
z 0.000 0.000 1.978


<r2> (average value of r2) Å2
<r2> 9.472
(<r2>)1/2 3.078