All results from a given calculation for H2O3 (Hydrogen trioxide)
using model chemistry: CCSD(T)/cc-pVQZ
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)/cc-pVQZ
| hartrees |
Energy at 0K | -226.478675 |
Energy at 298.15K | |
HF Energy | -225.649864 |
Nuclear repulsion energy | 79.027795 |
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)/cc-pVQZ
Geometric Data calculated at CCSD(T)/cc-pVQZ
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.605 |
O2 |
0.000 |
1.147 |
-0.244 |
O3 |
0.000 |
-1.147 |
-0.244 |
H4 |
-0.937 |
1.210 |
-0.471 |
H5 |
0.937 |
-1.210 |
-0.471 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
O3 |
H4 |
H5 |
O1 | | 1.4268 | 1.4268 | 1.8704 | 1.8704 |
O2 | 1.4268 | | 2.2937 | 0.9659 | 2.5463 | O3 | 1.4268 | 2.2937 | | 2.5463 | 0.9659 | H4 | 1.8704 | 0.9659 | 2.5463 | | 3.0604 | H5 | 1.8704 | 2.5463 | 0.9659 | 3.0604 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
101.081 |
|
O1 |
O3 |
H5 |
101.081 |
O2 |
O1 |
O3 |
106.985 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability