All results from a given calculation for DCl (Hydrochloric acid-d)
using model chemistry: MP2/6-31G*
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 MP2/6-31G*
| | hartrees |
| Energy at 0K | -460.192357 |
| Energy at 298.15K | |
| HF Energy | -460.059851 |
| Nuclear repulsion energy | 7.027824 |
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 MP2/6-31G*
Geometric Data calculated at MP2/6-31G*
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)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability