All results from a given calculation for H2O3 (Hydrogen trioxide)
using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ
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(T)=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -226.472904 |
Energy at 298.15K | |
HF Energy | -225.636228 |
Nuclear repulsion energy | 78.951025 |
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(T)=FULL/aug-cc-pVTZ
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVTZ
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.607 |
O2 |
0.000 |
1.147 |
-0.244 |
O3 |
0.000 |
-1.147 |
-0.244 |
H4 |
-0.938 |
1.209 |
-0.474 |
H5 |
0.938 |
-1.209 |
-0.474 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
O3 |
H4 |
H5 |
O1 | | 1.4284 | 1.4284 | 1.8736 | 1.8736 |
O2 | 1.4284 | | 2.2943 | 0.9673 | 2.5465 | O3 | 1.4284 | 2.2943 | | 2.5465 | 0.9673 | H4 | 1.8736 | 0.9673 | 2.5465 | | 3.0603 | H5 | 1.8736 | 2.5465 | 0.9673 | 3.0603 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
H4 |
101.146 |
|
O1 |
O3 |
H5 |
101.146 |
O2 |
O1 |
O3 |
106.854 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability