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

using model chemistry: B1B95/3-21G

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 B1B95/3-21G
 hartrees
Energy at 0K-458.745010
Energy at 298.15K 
HF Energy-458.745010
Nuclear repulsion energy7.018064
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 B1B95/3-21G
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 2974 2845 16.06 92.47 0.39 0.56

Unscaled Zero Point Vibrational Energy (zpe) 1486.7 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 1422.4 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 B1B95/3-21G
B
10.47335

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G

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 -1.211

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.2818
H21.2818

picture of Hydrogen chloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.253      
2 H 0.253      


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 -1.501 1.501
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.835 0.000 0.000
y 0.000 -13.835 0.000
z 0.000 0.000 -10.309
Traceless
 xyz
x -1.763 0.000 0.000
y 0.000 -1.763 0.000
z 0.000 0.000 3.526
Polar
3z2-r27.052
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 0.829 0.000 0.000
y 0.000 0.829 0.000
z 0.000 0.000 1.899


<r2> (average value of r2) Å2
<r2> 9.459
(<r2>)1/2 3.075