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

using model chemistry: MP4/6-311G*

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 MP4/6-311G*
 hartrees
Energy at 0K-460.245149
Energy at 298.15K-460.243592
HF Energy-460.086020
Nuclear repulsion energy6.971607
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 MP4/6-311G*
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 2066 1981        

Unscaled Zero Point Vibrational Energy (zpe) 1032.8 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 990.4 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 MP4/6-311G*
B
5.31723

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G*

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 -1.219

Atom - Atom Distances (Å)
  Cl1 H2
Cl11.2903
H21.2903

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability