Jump to
S1C2
Energy calculated at CID/6-31G
| hartrees |
Energy at 0K | -90.204800 |
Energy at 298.15K | |
HF Energy | -90.071396 |
Nuclear repulsion energy | 17.368472 |
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 CID/6-31G
Geometric Data calculated at CID/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CID/6-31G
| hartrees |
Energy at 0K | -90.204800 |
Energy at 298.15K | -90.204358 |
HF Energy | -90.071409 |
Nuclear repulsion energy | 17.371396 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at CID/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.360 |
Be2 |
0.000 |
0.000 |
-1.049 |
H3 |
0.000 |
0.000 |
1.311 |
Atom - Atom Distances (Å)
|
O1 |
Be2 |
H3 |
O1 | | 1.4090 | 0.9501 |
Be2 | 1.4090 | | 2.3591 | H3 | 0.9501 | 2.3591 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be2 |
O1 |
H3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability