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

using model chemistry: wB97X-D/Sadlej_pVTZ

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 wB97X-D/Sadlej_pVTZ
 hartrees
Energy at 0K-460.812921
Energy at 298.15K 
HF Energy-460.812921
Nuclear repulsion energy6.948172
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 wB97X-D/Sadlej_pVTZ
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 2905 2905 44.50 96.09 0.16 0.28

Unscaled Zero Point Vibrational Energy (zpe) 1452.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1452.4 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 wB97X-D/Sadlej_pVTZ
B
10.26578

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/Sadlej_pVTZ

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 -1.223

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.2947
H21.2947

picture of Hydrogen chloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/Sadlej_pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.034      
2 H 0.034      


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 -1.176 1.176
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.028 0.000 0.000
y 0.000 -14.028 0.000
z 0.000 0.000 -10.301
Traceless
 xyz
x -1.863 0.000 0.000
y 0.000 -1.863 0.000
z 0.000 0.000 3.727
Polar
3z2-r27.454
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 2.549 0.000 0.000
y 0.000 2.549 0.000
z 0.000 0.000 2.799


<r2> (average value of r2) Å2
<r2> 9.569
(<r2>)1/2 3.093