All results from a given calculation for H2O3 (Hydrogen trioxide)
using model chemistry: MP2/LANL2DZ
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/LANL2DZ
| hartrees |
Energy at 0K | -225.894504 |
Energy at 298.15K | |
HF Energy | -225.498888 |
Nuclear repulsion energy | 74.285098 |
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/LANL2DZ
Geometric Data calculated at MP2/LANL2DZ
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.658 |
O2 |
0.000 |
1.219 |
-0.264 |
O3 |
0.000 |
-1.219 |
-0.264 |
H4 |
-0.962 |
1.271 |
-0.519 |
H5 |
0.962 |
-1.271 |
-0.519 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
O3 |
H4 |
H5 |
O1 | | 1.5288 | 1.5288 | 1.9814 | 1.9814 |
O2 | 1.5288 | | 2.4383 | 0.9968 | 2.6815 | O3 | 1.5288 | 2.4383 | | 2.6815 | 0.9968 | H4 | 1.9814 | 0.9968 | 2.6815 | | 3.1881 | H5 | 1.9814 | 2.6815 | 0.9968 | 3.1881 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
101.259 |
|
O1 |
O3 |
H5 |
101.259 |
O2 |
O1 |
O3 |
105.771 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability