All results from a given calculation for D2 (Deuterium diatomic)
using model chemistry: MP2/cc-pVQZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
D*H |
1Σg |
Energy calculated at MP2/cc-pVQZ
| hartrees |
Energy at 0K | -1.166589 |
Energy at 298.15K | -1.163284 |
Nuclear repulsion energy | 0.718907 |
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/cc-pVQZ
Geometric Data calculated at MP2/cc-pVQZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
0.000 |
0.000 |
0.368 |
H2 |
0.000 |
0.000 |
-0.368 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability