All results from a given calculation for COH (Hydroxymethylidyne)
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 |
CS |
2A' |
Energy calculated at CCSD/aug-cc-pVQZ
| hartrees |
Energy at 0K | -113.639042 |
Energy at 298.15K | |
HF Energy | -113.251542 |
Nuclear repulsion energy | 25.973002 |
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 Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.060 |
0.790 |
0.000 |
O2 |
0.060 |
-0.484 |
0.000 |
H3 |
-0.836 |
-0.864 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
C1 | | 1.2742 | 1.8809 |
O2 | 1.2742 | | 0.9730 | H3 | 1.8809 | 0.9730 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability