All results from a given calculation for ClCO (carbonyl monochloride)
using model chemistry: MP2/CEP-121G
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
CS |
2A' |
Energy calculated at MP2/CEP-121G
| | hartrees |
| Energy at 0K | -36.010504 |
| Energy at 298.15K | |
| HF Energy | -35.767898 |
| Nuclear repulsion energy | 20.505460 |
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 MP2/CEP-121G
Geometric Data calculated at MP2/CEP-121G
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Cl1 |
-0.316 |
-1.690 |
0.000 |
| C2 |
0.000 |
1.491 |
0.000 |
| O3 |
0.672 |
2.473 |
0.000 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
O3 |
| Cl1 | | 3.1960 | 4.2779 |
C2 | 3.1960 | | 1.1898 | O3 | 4.2779 | 1.1898 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Cl1 |
C2 |
O3 |
151.287 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability