All results from a given calculation for H2O3 (Hydrogen trioxide)
using model chemistry: MP2/6-31G(2df,p)
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2 |
1A |
Energy calculated at MP2/6-31G(2df,p)
| hartrees |
Energy at 0K | -226.241499 |
Energy at 298.15K | |
HF Energy | -225.559219 |
Nuclear repulsion energy | 79.441841 |
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 MP2/6-31G(2df,p)
Geometric Data calculated at MP2/6-31G(2df,p)
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.610 |
O2 |
0.000 |
1.137 |
-0.242 |
O3 |
0.000 |
-1.137 |
-0.242 |
H4 |
-0.931 |
1.165 |
-0.505 |
H5 |
0.931 |
-1.165 |
-0.505 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
O3 |
H4 |
H5 |
O1 | | 1.4203 | 1.4203 | 1.8623 | 1.8623 |
O2 | 1.4203 | | 2.2738 | 0.9683 | 2.4975 | O3 | 1.4203 | 2.2738 | | 2.4975 | 0.9683 | H4 | 1.8623 | 0.9683 | 2.4975 | | 2.9838 | H5 | 1.8623 | 2.4975 | 0.9683 | 2.9838 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
100.755 |
|
O1 |
O3 |
H5 |
100.755 |
O2 |
O1 |
O3 |
106.343 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability