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

using model chemistry: BLYP/cc-pVQZ

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 BLYP/cc-pVQZ
 hartrees
Energy at 0K-460.825256
Energy at 298.15K-460.825312
HF Energy-460.825256
Nuclear repulsion energy6.967325
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 BLYP/cc-pVQZ
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 2839 2839 31.44      

Unscaled Zero Point Vibrational Energy (zpe) 1419.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1419.6 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 BLYP/cc-pVQZ
B
10.32246

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/cc-pVQZ

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 -1.219

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.2912
H21.2912

picture of Hydrogen chloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.119      
2 H 0.119      


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 -1.124 1.124
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.087 0.000 0.000
y 0.000 -14.087 0.000
z 0.000 0.000 -10.571
Traceless
 xyz
x -1.758 0.000 0.000
y 0.000 -1.758 0.000
z 0.000 0.000 3.515
Polar
3z2-r27.031
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 1.979 0.000 0.000
y 0.000 1.979 0.000
z 0.000 0.000 2.523


<r2> (average value of r2) Å2
<r2> 9.641
(<r2>)1/2 3.105