All results from a given calculation for H2O3 (Hydrogen trioxide)
using model chemistry: CISD/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 CISD/6-31G
| hartrees |
Energy at 0K | -225.801907 |
Energy at 298.15K | |
HF Energy | -225.438294 |
Nuclear repulsion energy | 75.968137 |
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 CISD/6-31G
Geometric Data calculated at CISD/6-31G
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.642 |
O2 |
0.000 |
1.190 |
-0.259 |
O3 |
0.000 |
-1.190 |
-0.259 |
H4 |
-0.948 |
1.268 |
-0.492 |
H5 |
0.948 |
-1.268 |
-0.492 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
O3 |
H4 |
H5 |
O1 | | 1.4928 | 1.4928 | 1.9474 | 1.9474 |
O2 | 1.4928 | | 2.3799 | 0.9790 | 2.6448 | O3 | 1.4928 | 2.3799 | | 2.6448 | 0.9790 | H4 | 1.9474 | 0.9790 | 2.6448 | | 3.1664 | H5 | 1.9474 | 2.6448 | 0.9790 | 3.1664 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
101.955 |
|
O1 |
O3 |
H5 |
101.955 |
O2 |
O1 |
O3 |
105.707 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability