Jump to
S1C2
Energy calculated at MP2/LANL2DZ
| hartrees |
Energy at 0K | -90.229392 |
Energy at 298.15K | -90.229074 |
HF Energy | -90.093239 |
Nuclear repulsion energy | 17.153151 |
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 MP2/LANL2DZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
-0.366 |
0.000 |
Be2 |
0.000 |
1.062 |
0.000 |
H3 |
-0.002 |
-1.326 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
Be2 |
H3 |
O1 | | 1.4280 | 0.9603 |
Be2 | 1.4280 | | 2.3883 | H3 | 0.9603 | 2.3883 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be2 |
O1 |
H3 |
179.856 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/LANL2DZ
| hartrees |
Energy at 0K | -90.229392 |
Energy at 298.15K | -90.229019 |
HF Energy | -90.093243 |
Nuclear repulsion energy | 17.154670 |
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 MP2/LANL2DZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.365 |
Be2 |
0.000 |
0.000 |
-1.062 |
H3 |
0.000 |
0.000 |
1.326 |
Atom - Atom Distances (Å)
|
O1 |
Be2 |
H3 |
O1 | | 1.4278 | 0.9602 |
Be2 | 1.4278 | | 2.3881 | H3 | 0.9602 | 2.3881 | |
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