All results from a given calculation for H2O3 (Hydrogen trioxide)
using model chemistry: MP2=FULL/cc-pVTZ
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/cc-pVTZ
| | hartrees |
| Energy at 0K | -226.407598 |
| Energy at 298.15K | |
| HF Energy | -225.633278 |
| Nuclear repulsion energy | 79.409326 |
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/cc-pVTZ
Geometric Data calculated at MP2=FULL/cc-pVTZ
Point Group is C2
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| O1 |
0.000 |
0.000 |
0.605 |
| O2 |
0.000 |
1.140 |
-0.241 |
| O3 |
0.000 |
-1.140 |
-0.241 |
| H4 |
-0.934 |
1.181 |
-0.488 |
| H5 |
0.934 |
-1.181 |
-0.488 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
O3 |
H4 |
H5 |
| O1 | | 1.4199 | 1.4199 | 1.8604 | 1.8604 |
O2 | 1.4199 | | 2.2803 | 0.9667 | 2.5143 | O3 | 1.4199 | 2.2803 | | 2.5143 | 0.9667 | H4 | 1.8604 | 0.9667 | 2.5143 | | 3.0117 | H5 | 1.8604 | 2.5143 | 0.9667 | 3.0117 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O1 |
O2 |
H4 |
100.716 |
|
O1 |
O3 |
H5 |
100.716 |
| O2 |
O1 |
O3 |
106.833 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability