All results from a given calculation for H2O3 (Hydrogen trioxide)
using model chemistry: CCSD/cc-pVDZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2 |
1A |
Energy calculated at CCSD/cc-pVDZ
| hartrees |
Energy at 0K | -226.150516 |
Energy at 298.15K | |
HF Energy | -225.556597 |
Nuclear repulsion energy | 79.030340 |
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 CCSD/cc-pVDZ
Geometric Data calculated at CCSD/cc-pVDZ
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.608 |
O2 |
0.000 |
1.144 |
-0.243 |
O3 |
0.000 |
-1.144 |
-0.243 |
H4 |
-0.941 |
1.192 |
-0.487 |
H5 |
0.941 |
-1.192 |
-0.487 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
O3 |
H4 |
H5 |
O1 | | 1.4264 | 1.4264 | 1.8723 | 1.8723 |
O2 | 1.4264 | | 2.2886 | 0.9728 | 2.5307 | O3 | 1.4264 | 2.2886 | | 2.5307 | 0.9728 | H4 | 1.8723 | 0.9728 | 2.5307 | | 3.0375 | H5 | 1.8723 | 2.5307 | 0.9728 | 3.0375 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
100.893 |
|
O1 |
O3 |
H5 |
100.893 |
O2 |
O1 |
O3 |
106.691 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability