All results from a given calculation for OBrO (Bromine dioxide radical)
using model chemistry: CCSD(T)=FULL/aug-cc-pVQZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2V |
2B1 |
Energy calculated at CCSD(T)=FULL/aug-cc-pVQZ
| | hartrees |
| Energy at 0K | -2723.047719 |
| Energy at 298.15K | |
| HF Energy | -2722.028717 |
| Nuclear repulsion energy | 193.795353 |
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-pVQZ
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVQZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Br1 |
0.000 |
0.000 |
0.280 |
| O2 |
0.000 |
1.368 |
-0.613 |
| O3 |
0.000 |
-1.368 |
-0.613 |
Atom - Atom Distances (Å)
| |
Br1 |
O2 |
O3 |
| Br1 | | 1.6335 | 1.6335 |
O2 | 1.6335 | | 2.7354 | O3 | 1.6335 | 2.7354 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O2 |
Br1 |
O3 |
113.712 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability