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S1C2
Vibrational Frequencies calculated at QCISD(TQ)=FULL/6-31+G**
Geometric Data calculated at QCISD(TQ)=FULL/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at QCISD(TQ)=FULL/6-31+G**
| | hartrees |
| Energy at 0K | -90.335738 |
| Energy at 298.15K | -90.335192 |
| HF Energy | -90.105111 |
| Nuclear repulsion energy | 17.551610 |
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/6-31+G**
Point Group is C∞v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| O1 |
0.000 |
0.000 |
0.355 |
| Be2 |
0.000 |
0.000 |
-1.035 |
| H3 |
0.000 |
0.000 |
1.302 |
Atom - Atom Distances (Å)
| |
O1 |
Be2 |
H3 |
| O1 | | 1.3903 | 0.9475 |
Be2 | 1.3903 | | 2.3378 | H3 | 0.9475 | 2.3378 | |
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