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S1C2
Vibrational Frequencies calculated at QCISD(TQ)=FULL/6-31G*
Geometric Data calculated at QCISD(TQ)=FULL/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at QCISD(TQ)=FULL/6-31G*
| | hartrees |
| Energy at 0K | -90.311463 |
| Energy at 298.15K | -90.310464 |
| HF Energy | -90.089484 |
| Nuclear repulsion energy | 17.594611 |
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 QCISD(TQ)=FULL/6-31G*
Point Group is C∞v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| O1 |
0.000 |
0.000 |
0.352 |
| Be2 |
0.000 |
0.000 |
-1.030 |
| H3 |
0.000 |
0.000 |
1.305 |
Atom - Atom Distances (Å)
| |
O1 |
Be2 |
H3 |
| O1 | | 1.3824 | 0.9533 |
Be2 | 1.3824 | | 2.3357 | H3 | 0.9533 | 2.3357 | |
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