All results from a given calculation for CaH2 (Calcium Hydride)
using model chemistry: MP3/6-31+G**
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 MP3/6-31+G**
| | hartrees |
| Energy at 0K | -677.871187 |
| Energy at 298.15K | |
| HF Energy | -677.813977 |
| Nuclear repulsion energy | 10.172490 |
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is D∞h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Ca1 |
0.000 |
0.000 |
0.000 |
| H2 |
0.000 |
0.000 |
1.812 |
| H3 |
0.000 |
0.000 |
-1.812 |
Atom - Atom Distances (Å)
| |
Ca1 |
H2 |
H3 |
| Ca1 | | 1.8123 | 1.8123 |
H2 | 1.8123 | | 3.6245 | H3 | 1.8123 | 3.6245 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| H2 |
Ca1 |
H3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability