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S1C2
Energy calculated at AM1
| hartrees |
Energy at 0K | |
Energy at 298.15K | 0.015007 |
Nuclear repulsion energy | 7.609399 |
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 AM1
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.352 |
0.000 |
Be2 |
-0.475 |
-1.256 |
0.000 |
H3 |
0.950 |
0.401 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
Be2 |
H3 |
O1 | | 1.6762 | 0.9515 |
Be2 | 1.6762 | | 2.1857 | H3 | 0.9515 | 2.1857 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be2 |
O1 |
H3 |
109.452 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at AM1
| hartrees |
Energy at 0K | |
Energy at 298.15K | 0.028583 |
HF Energy | 0.028583 |
Nuclear repulsion energy | 19.589097 |
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 AM1
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.411 |
Be2 |
0.000 |
0.000 |
-1.156 |
H3 |
0.000 |
0.000 |
1.338 |
Atom - Atom Distances (Å)
|
O1 |
Be2 |
H3 |
O1 | | 1.5673 | 0.9271 |
Be2 | 1.5673 | | 2.4944 | H3 | 0.9271 | 2.4944 | |
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