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All results from a given calculation for DCl (Hydrochloric acid-d)

using model chemistry: CCSD/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 CCSD/cc-pVDZ
 hartrees
Energy at 0K-460.252270
Energy at 298.15K-460.250713
HF Energy-460.089358
Nuclear repulsion energy6.977535
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 CCSD/cc-pVDZ
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 2172 2058        

Unscaled Zero Point Vibrational Energy (zpe) 1086.0 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 1028.8 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 CCSD/cc-pVDZ
B
5.32627

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 -1.218

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.2892
H21.2892

picture of Hydrochloric acid-d state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability