All results from a given calculation for B2O3 (diboron trioxide)
using model chemistry: CCSD/aug-cc-pVQZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at CCSD/aug-cc-pVQZ
| hartrees |
Energy at 0K | -275.178657 |
Energy at 298.15K | |
HF Energy | -274.259450 |
Nuclear repulsion energy | 117.958900 |
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/aug-cc-pVQZ
Geometric Data calculated at CCSD/aug-cc-pVQZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.543 |
B2 |
0.000 |
1.239 |
0.072 |
B3 |
0.000 |
-1.239 |
0.072 |
O4 |
0.000 |
2.379 |
-0.317 |
O5 |
0.000 |
-2.379 |
-0.317 |
Atom - Atom Distances (Å)
|
O1 |
B2 |
B3 |
O4 |
O5 |
O1 | | 1.3259 | 1.3259 | 2.5295 | 2.5295 |
B2 | 1.3259 | | 2.4783 | 1.2040 | 3.6388 | B3 | 1.3259 | 2.4783 | | 3.6388 | 1.2040 | O4 | 2.5295 | 1.2040 | 3.6388 | | 4.7577 | O5 | 2.5295 | 3.6388 | 1.2040 | 4.7577 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
B2 |
O4 |
177.980 |
|
O1 |
B3 |
O5 |
177.980 |
B2 |
O1 |
B3 |
138.330 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability