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

using model chemistry: B2PLYP/TZVP

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 B2PLYP/TZVP
 hartrees
Energy at 0K-460.664652
Energy at 298.15K 
HF Energy-460.615306
Nuclear repulsion energy7.008597
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 B2PLYP/TZVP
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 2980 2844 29.28 96.78 0.42 0.59

Unscaled Zero Point Vibrational Energy (zpe) 1490.0 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 1422.0 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 B2PLYP/TZVP
B
10.44511

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/TZVP

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 -1.212

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.2836
H21.2836

picture of Hydrogen chloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.181      
2 H 0.181      


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 -1.403 1.403
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.973 0.000 0.000
y 0.000 -13.973 0.000
z 0.000 0.000 -10.330
Traceless
 xyz
x -1.821 0.000 0.000
y 0.000 -1.821 0.000
z 0.000 0.000 3.642
Polar
3z2-r27.285
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 1.036 0.000 0.000
y 0.000 1.036 0.000
z 0.000 0.000 1.951


<r2> (average value of r2) Å2
<r2> 9.524
(<r2>)1/2 3.086