All results from a given calculation for H2O3 (Hydrogen trioxide)
using model chemistry: CCSD(T)/TZVP
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2 |
1A |
Energy calculated at CCSD(T)/TZVP
| | hartrees |
| Energy at 0K | -226.284690 |
| Energy at 298.15K | |
| HF Energy | -225.625828 |
| Nuclear repulsion energy | 78.230390 |
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 CCSD(T)/TZVP
Geometric Data calculated at CCSD(T)/TZVP
Point Group is C2
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| O1 |
0.000 |
0.000 |
0.611 |
| O2 |
0.000 |
1.160 |
-0.247 |
| O3 |
0.000 |
-1.160 |
-0.247 |
| H4 |
-0.943 |
1.223 |
-0.467 |
| H5 |
0.943 |
-1.223 |
-0.467 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
O3 |
H4 |
H5 |
| O1 | | 1.4427 | 1.4427 | 1.8837 | 1.8837 |
O2 | 1.4427 | | 2.3196 | 0.9708 | 2.5724 | O3 | 1.4427 | 2.3196 | | 2.5724 | 0.9708 | H4 | 1.8837 | 0.9708 | 2.5724 | | 3.0895 | H5 | 1.8837 | 2.5724 | 0.9708 | 3.0895 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O1 |
O2 |
H4 |
100.798 |
|
O1 |
O3 |
H5 |
100.798 |
| O2 |
O1 |
O3 |
107.017 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability