All results from a given calculation for HD (Deuterium hydride)
using model chemistry: MP4/6-31G*
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C*V |
1Σg |
Energy calculated at MP4/6-31G*
| hartrees |
Energy at 0K | -1.150951 |
Energy at 298.15K | |
Nuclear repulsion energy | 0.713517 |
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 MP4/6-31G*
Geometric Data calculated at MP4/6-31G*
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
0.000 |
0.000 |
0.372 |
H2 |
0.000 |
0.000 |
-0.372 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability