All results from a given calculation for OBrO (Bromine dioxide radical)
using model chemistry: CCSD=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=FULL/aug-cc-pVQZ
| hartrees |
Energy at 0K | -2723.000096 |
Energy at 298.15K | |
HF Energy | -2722.031097 |
Nuclear repulsion energy | 195.979736 |
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=FULL/aug-cc-pVQZ
Geometric Data calculated at CCSD=FULL/aug-cc-pVQZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Br1 |
0.000 |
0.000 |
0.279 |
O2 |
0.000 |
1.348 |
-0.611 |
O3 |
0.000 |
-1.348 |
-0.611 |
Atom - Atom Distances (Å)
|
Br1 |
O2 |
O3 |
Br1 | | 1.6156 | 1.6156 |
O2 | 1.6156 | | 2.6965 | O3 | 1.6156 | 2.6965 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
Br1 |
O3 |
113.129 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability