All results from a given calculation for CH (Methylidyne)
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 |
C*V |
2Π1/2 |
Energy calculated at CCSD/aug-cc-pVQZ
| | hartrees |
| Energy at 0K | -38.415849 |
| Energy at 298.15K | |
| HF Energy | -38.283985 |
| Nuclear repulsion energy | 2.838081 |
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 C∞v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
0.160 |
| H2 |
0.000 |
0.000 |
-0.959 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability