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S1C2
Vibrational Frequencies calculated at QCISD(TQ)=FULL/aug-cc-pVTZ
Geometric Data calculated at QCISD(TQ)=FULL/aug-cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at QCISD(TQ)=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -90.460334 |
Energy at 298.15K | -90.460074 |
HF Energy | -90.137998 |
Nuclear repulsion energy | 17.716386 |
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/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.351 |
Be2 |
0.000 |
0.000 |
-1.024 |
H3 |
0.000 |
0.000 |
1.294 |
Atom - Atom Distances (Å)
|
O1 |
Be2 |
H3 |
O1 | | 1.3749 | 0.9431 |
Be2 | 1.3749 | | 2.3180 | H3 | 0.9431 | 2.3180 | |
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