All results from a given calculation for BeH2 (beryllium dihydride)
using model chemistry: CISD/3-21G
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 CISD/3-21G
| hartrees |
Energy at 0K | -15.712786 |
Energy at 298.15K | |
HF Energy | -15.673651 |
Nuclear repulsion energy | 3.322590 |
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 CISD/3-21G
Geometric Data calculated at CISD/3-21G
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Be1 |
0.000 |
0.000 |
0.000 |
H2 |
0.000 |
0.000 |
1.354 |
H3 |
0.000 |
0.000 |
-1.354 |
Atom - Atom Distances (Å)
|
Be1 |
H2 |
H3 |
Be1 | | 1.3538 | 1.3538 |
H2 | 1.3538 | | 2.7075 | H3 | 1.3538 | 2.7075 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
Be1 |
H3 |
180.000 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability