Jump to
S1C2
Energy calculated at MP2/6-31+G**
| hartrees |
Energy at 0K | -90.317649 |
Energy at 298.15K | |
HF Energy | -90.105038 |
Nuclear repulsion energy | 17.368549 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/6-31+G**
Geometric Data calculated at MP2/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.036 |
-0.370 |
0.000 |
Be2 |
0.036 |
1.041 |
0.000 |
H3 |
-0.427 |
-1.203 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
Be2 |
H3 |
O1 | | 1.4112 | 0.9523 |
Be2 | 1.4112 | | 2.2909 | H3 | 0.9523 | 2.2909 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Be2 |
O1 |
H3 |
150.952 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/6-31+G**
| hartrees |
Energy at 0K | -90.317608 |
Energy at 298.15K | -90.316530 |
HF Energy | -90.104902 |
Nuclear repulsion energy | 17.467714 |
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 MP2/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.357 |
Be2 |
0.000 |
0.000 |
-1.041 |
H3 |
0.000 |
0.000 |
1.307 |
Atom - Atom Distances (Å)
|
O1 |
Be2 |
H3 |
O1 | | 1.3988 | 0.9492 |
Be2 | 1.3988 | | 2.3479 | H3 | 0.9492 | 2.3479 | |
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