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

using model chemistry: CID/cc-pV(D+d)Z

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 CID/cc-pV(D+d)Z
 hartrees
Energy at 0K-460.251450
Energy at 298.15K 
HF Energy-460.091553
Nuclear repulsion energy7.023137
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 CID/cc-pV(D+d)Z
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 3080 3080 28.40      

Unscaled Zero Point Vibrational Energy (zpe) 1539.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1539.9 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 CID/cc-pV(D+d)Z
B
10.48850

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pV(D+d)Z

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 -1.210

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.2809
H21.2809

picture of Hydrogen chloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability