All results from a given calculation for H2O3 (Hydrogen trioxide)
using model chemistry: MP4=FULL/6-311G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2 |
1A |
Energy calculated at MP4=FULL/6-311G**
| hartrees |
Energy at 0K | -226.311967 |
Energy at 298.15K | |
HF Energy | -225.601707 |
Nuclear repulsion energy | 78.867274 |
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 MP4=FULL/6-311G**
Geometric Data calculated at MP4=FULL/6-311G**
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.608 |
O2 |
0.000 |
1.150 |
-0.244 |
O3 |
0.000 |
-1.150 |
-0.244 |
H4 |
-0.935 |
1.196 |
-0.482 |
H5 |
0.935 |
-1.196 |
-0.482 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
O3 |
H4 |
H5 |
O1 | | 1.4310 | 1.4310 | 1.8695 | 1.8695 |
O2 | 1.4310 | | 2.2990 | 0.9664 | 2.5364 | O3 | 1.4310 | 2.2990 | | 2.5364 | 0.9664 | H4 | 1.8695 | 0.9664 | 2.5364 | | 3.0368 | H5 | 1.8695 | 2.5364 | 0.9664 | 3.0368 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
100.694 |
|
O1 |
O3 |
H5 |
100.694 |
O2 |
O1 |
O3 |
106.888 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability