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

using model chemistry: B1B95/CEP-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 B1B95/CEP-31G
 hartrees
Energy at 0K-15.469415
Energy at 298.15K-15.469471
HF Energy-15.469415
Nuclear repulsion energy2.796579
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 B1B95/CEP-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 2746 2629 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 1373.0 cm-1
Scaled (by 0.9575) Zero Point Vibrational Energy (zpe) 1314.6 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 B1B95/CEP-31G
B
9.80860

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/CEP-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 0.000 0.000 -1.251
Cl2 0.000 0.000 0.074

Atom - Atom Distances (Å)
  H1 Cl2
H11.3246
Cl21.3246

picture of Hydrogen chloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.169      
2 Cl -0.169      


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 -1.792 1.792
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.350 0.000 0.000
y 0.000 -13.350 0.000
z 0.000 0.000 -9.850
Traceless
 xyz
x -1.750 0.000 0.000
y 0.000 -1.750 0.000
z 0.000 0.000 3.500
Polar
3z2-r27.001
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 0.145 0.000 0.000
y 0.000 0.145 0.000
z 0.000 0.000 1.948


<r2> (average value of r2) Å2
<r2> 9.212
(<r2>)1/2 3.035