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

using model chemistry: PBEPBE/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 PBEPBE/CEP-31G
 hartrees
Energy at 0K-15.494950
Energy at 298.15K-15.495006
HF Energy-15.494950
Nuclear repulsion energy2.771179
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 PBEPBE/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 2667 2667 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 1333.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1333.3 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 PBEPBE/CEP-31G
B
9.63123

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 0.000 0.000 0.074
H2 0.000 0.000 -1.262

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.3367
H21.3367

picture of Hydrogen chloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Cl -0.175      
2 H 0.175      


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 -1.783 1.783
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.413 0.000 0.000
y 0.000 -13.413 0.000
z 0.000 0.000 -9.821
Traceless
 xyz
x -1.796 0.000 0.000
y 0.000 -1.796 0.000
z 0.000 0.000 3.591
Polar
3z2-r27.183
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 0.144 0.000 0.000
y 0.000 0.144 0.000
z 0.000 0.000 1.963


<r2> (average value of r2) Å2
<r2> 9.262
(<r2>)1/2 3.043