All results from a given calculation for H2O3 (Hydrogen trioxide)
using model chemistry: CCD/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 CCD/6-31G(2df,p)
| hartrees |
Energy at 0K | -226.250859 |
Energy at 298.15K | |
HF Energy | -225.561561 |
Nuclear repulsion energy | 80.092915 |
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 CCD/6-31G(2df,p)
Geometric Data calculated at CCD/6-31G(2df,p)
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.603 |
O2 |
0.000 |
1.126 |
-0.239 |
O3 |
0.000 |
-1.126 |
-0.239 |
H4 |
-0.928 |
1.179 |
-0.497 |
H5 |
0.928 |
-1.179 |
-0.497 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
O3 |
H4 |
H5 |
O1 | | 1.4064 | 1.4064 | 1.8600 | 1.8600 |
O2 | 1.4064 | | 2.2526 | 0.9644 | 2.4979 | O3 | 1.4064 | 2.2526 | | 2.4979 | 0.9644 | H4 | 1.8600 | 0.9644 | 2.4979 | | 3.0000 | H5 | 1.8600 | 2.4979 | 0.9644 | 3.0000 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
101.730 |
|
O1 |
O3 |
H5 |
101.730 |
O2 |
O1 |
O3 |
106.422 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability