All results from a given calculation for H2O3 (Hydrogen trioxide)
using model chemistry: CCD/6-31G
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2 |
1A |
Energy calculated at CCD/6-31G
| | hartrees |
| Energy at 0K | -225.840111 |
| Energy at 298.15K | |
| HF Energy | -225.433889 |
| Nuclear repulsion energy | 74.889876 |
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 CCD/6-31G
Geometric Data calculated at CCD/6-31G
Point Group is C2
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| O1 |
0.000 |
0.000 |
0.658 |
| O2 |
0.000 |
1.205 |
-0.266 |
| O3 |
0.000 |
-1.205 |
-0.266 |
| H4 |
-0.957 |
1.264 |
-0.503 |
| H5 |
0.957 |
-1.264 |
-0.503 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
O3 |
H4 |
H5 |
| O1 | | 1.5187 | 1.5187 | 1.9648 | 1.9648 |
O2 | 1.5187 | | 2.4100 | 0.9872 | 2.6582 | O3 | 1.5187 | 2.4100 | | 2.6582 | 0.9872 | H4 | 1.9648 | 0.9872 | 2.6582 | | 3.1700 | H5 | 1.9648 | 2.6582 | 0.9872 | 3.1700 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O1 |
O2 |
H4 |
101.140 |
|
O1 |
O3 |
H5 |
101.140 |
| O2 |
O1 |
O3 |
105.015 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability