All results from a given calculation for H2O3 (Hydrogen trioxide)
using model chemistry: MP2=FULL/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 MP2=FULL/6-311G*
| | hartrees |
| Energy at 0K | -226.247716 |
| Energy at 298.15K | |
| HF Energy | -225.590440 |
| Nuclear repulsion energy | 79.477066 |
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=FULL/6-311G*
Geometric Data calculated at MP2=FULL/6-311G*
Point Group is C2
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| O1 |
0.000 |
0.000 |
0.603 |
| O2 |
0.000 |
1.139 |
-0.240 |
| O3 |
0.000 |
-1.139 |
-0.240 |
| H4 |
-0.930 |
1.199 |
-0.497 |
| H5 |
0.930 |
-1.199 |
-0.497 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
O3 |
H4 |
H5 |
| O1 | | 1.4168 | 1.4168 | 1.8746 | 1.8746 |
O2 | 1.4168 | | 2.2775 | 0.9665 | 2.5293 | O3 | 1.4168 | 2.2775 | | 2.5293 | 0.9665 | H4 | 1.8746 | 0.9665 | 2.5293 | | 3.0349 | H5 | 1.8746 | 2.5293 | 0.9665 | 3.0349 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O1 |
O2 |
H4 |
102.073 |
|
O1 |
O3 |
H5 |
102.073 |
| O2 |
O1 |
O3 |
106.975 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability