All results from a given calculation for H2O3 (Hydrogen trioxide)
using model chemistry: MP4/6-311G**
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2 |
1A |
Energy calculated at MP4/6-311G**
| | hartrees |
| Energy at 0K | -226.255021 |
| Energy at 298.15K | |
| HF Energy | -225.601413 |
| Nuclear repulsion energy | 78.798293 |
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 MP4/6-311G**
Geometric Data calculated at MP4/6-311G**
Point Group is C2
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| O1 |
0.000 |
0.000 |
0.609 |
| O2 |
0.000 |
1.151 |
-0.244 |
| O3 |
0.000 |
-1.151 |
-0.244 |
| H4 |
-0.936 |
1.196 |
-0.483 |
| H5 |
0.936 |
-1.196 |
-0.483 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
O3 |
H4 |
H5 |
| O1 | | 1.4324 | 1.4324 | 1.8707 | 1.8707 |
O2 | 1.4324 | | 2.3013 | 0.9670 | 2.5377 | O3 | 1.4324 | 2.3013 | | 2.5377 | 0.9670 | H4 | 1.8707 | 0.9670 | 2.5377 | | 3.0373 | H5 | 1.8707 | 2.5377 | 0.9670 | 3.0373 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O1 |
O2 |
H4 |
100.665 |
|
O1 |
O3 |
H5 |
100.665 |
| O2 |
O1 |
O3 |
106.894 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability