All results from a given calculation for C2H (Ethynyl radical)
using model chemistry: CCSD(T)/6-31G(2df,p)
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
no |
C*V |
2Σ |
Energy calculated at CCSD(T)/6-31G(2df,p)
| | hartrees |
| Energy at 0K | -76.437252 |
| Energy at 298.15K | |
| Nuclear repulsion energy | |
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)/6-31G(2df,p)
Geometric Data calculated at CCSD(T)/6-31G(2df,p)
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
-0.478 |
| C2 |
0.000 |
0.000 |
0.735 |
| H3 |
0.000 |
0.000 |
-1.542 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
| C1 | | 1.2135 | 1.0640 |
C2 | 1.2135 | | 2.2775 | H3 | 1.0640 | 2.2775 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C2 |
C1 |
H3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability