All results from a given calculation for H2O3 (Hydrogen trioxide)
using model chemistry: MP2/3-21G*
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2 |
1A |
Energy calculated at MP2/3-21G*
| hartrees |
Energy at 0K | -224.688479 |
Energy at 298.15K | |
HF Energy | -224.303816 |
Nuclear repulsion energy | 74.878085 |
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 MP2/3-21G*
Geometric Data calculated at MP2/3-21G*
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.682 |
O2 |
0.000 |
1.194 |
-0.268 |
O3 |
0.000 |
-1.194 |
-0.268 |
H4 |
-0.950 |
1.129 |
-0.583 |
H5 |
0.950 |
-1.129 |
-0.583 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
O3 |
H4 |
H5 |
O1 | | 1.5263 | 1.5263 | 1.9437 | 1.9437 |
O2 | 1.5263 | | 2.3888 | 1.0030 | 2.5301 | O3 | 1.5263 | 2.3888 | | 2.5301 | 1.0030 | H4 | 1.9437 | 1.0030 | 2.5301 | | 2.9518 | H5 | 1.9437 | 2.5301 | 1.0030 | 2.9518 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
98.308 |
|
O1 |
O3 |
H5 |
98.308 |
O2 |
O1 |
O3 |
102.984 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability