All results from a given calculation for C3 (carbon trimer)
using model chemistry: QCISD(T)/6-31+G**
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 QCISD(T)/6-31+G**
| | hartrees |
| Energy at 0K | -113.747508 |
| Energy at 298.15K | -113.742945 |
| HF Energy | -113.359108 |
| Nuclear repulsion energy | 36.390791 |
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 QCISD(T)/6-31+G**
Geometric Data calculated at QCISD(T)/6-31+G**
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
0.100 |
| C2 |
0.000 |
1.302 |
-0.050 |
| C3 |
0.000 |
-1.302 |
-0.050 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
| C1 | | 1.3105 | 1.3105 |
C2 | 1.3105 | | 2.6037 | C3 | 1.3105 | 2.6037 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C2 |
C1 |
C3 |
166.822 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability