return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: LSDA/aug-cc-pVDZ

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 LSDA/aug-cc-pVDZ
 hartrees
Energy at 0K-459.671542
Energy at 298.15K-459.671598
HF Energy-459.671542
Nuclear repulsion energy6.903472
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 LSDA/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 2865 2833 47.29      

Unscaled Zero Point Vibrational Energy (zpe) 1432.5 cm-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 1416.3 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 LSDA/aug-cc-pVDZ
B
10.13412

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/aug-cc-pVDZ

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 -1.231

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.3031
H21.3031

picture of Hydrogen chloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.065      
2 H 0.065      


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 -1.189 1.189
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.179 0.000 0.000
y 0.000 -14.179 0.000
z 0.000 0.000 -10.445
Traceless
 xyz
x -1.867 0.000 0.000
y 0.000 -1.867 0.000
z 0.000 0.000 3.734
Polar
3z2-r27.467
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 2.362 0.000 0.000
y 0.000 2.362 0.000
z 0.000 0.000 2.747


<r2> (average value of r2) Å2
<r2> 9.682
(<r2>)1/2 3.112