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

using model chemistry: M06-2X/cc-pV(D+d)Z

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/cc-pV(D+d)Z
 hartrees
Energy at 0K-460.783832
Energy at 298.15K 
HF Energy-460.783832
Nuclear repulsion energy6.994064
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/cc-pV(D+d)Z
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 3038 3038 46.68      

Unscaled Zero Point Vibrational Energy (zpe) 1519.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1519.0 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/cc-pV(D+d)Z
B
10.40184

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/cc-pV(D+d)Z

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 -1.215

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.2862
H21.2862

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/cc-pV(D+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.163      
2 H 0.163      


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 -1.344 1.344
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.703 0.000 0.000
y 0.000 -13.703 0.000
z 0.000 0.000 -10.179
Traceless
 xyz
x -1.762 0.000 0.000
y 0.000 -1.762 0.000
z 0.000 0.000 3.524
Polar
3z2-r27.047
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 0.969 0.000 0.000
y 0.000 0.969 0.000
z 0.000 0.000 1.952


<r2> (average value of r2) Å2
<r2> 9.387
(<r2>)1/2 3.064