All results from a given calculation for C3O2 (Carbon suboxide)
using model chemistry: CBS-Q
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
D*H |
1Σg |
Energy calculated at CBS-Q
| | hartrees |
| Energy at 0K | -264.372796 |
| Energy at 298.15K | -264.367573 |
| Nuclear repulsion energy | 124.233439 |
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 CBS-Q
Geometric Data calculated at CBS-Q
Point Group is D∞h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
0.504 |
| C2 |
0.000 |
1.210 |
0.071 |
| C3 |
0.000 |
-1.210 |
0.071 |
| O4 |
0.000 |
2.298 |
-0.242 |
| O5 |
0.000 |
-2.298 |
-0.242 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
| C1 | | 1.2849 | 1.2849 | 2.4166 | 2.4166 |
C2 | 1.2849 | | 2.4196 | 1.1329 | 3.5222 | C3 | 1.2849 | 2.4196 | | 3.5222 | 1.1329 | O4 | 2.4166 | 1.1329 | 3.5222 | | 4.5969 | O5 | 2.4166 | 3.5222 | 1.1329 | 4.5969 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C1 |
C2 |
O4 |
176.375 |
|
C1 |
C3 |
O5 |
176.375 |
| C2 |
C1 |
C3 |
140.625 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability