All results from a given calculation for ClCO (carbonyl monochloride)
using model chemistry: CISD/3-21G*
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
2A' |
Energy calculated at CISD/3-21G*
| hartrees |
Energy at 0K | -569.769872 |
Energy at 298.15K | |
HF Energy | -569.464788 |
Nuclear repulsion energy | 59.639922 |
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 CISD/3-21G*
Geometric Data calculated at CISD/3-21G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
-0.048 |
-1.560 |
0.000 |
C2 |
0.000 |
1.241 |
0.000 |
O3 |
0.103 |
2.384 |
0.000 |
Atom - Atom Distances (Å)
|
Cl1 |
C2 |
O3 |
Cl1 | | 2.8019 | 3.9469 |
C2 | 2.8019 | | 1.1472 | O3 | 3.9469 | 1.1472 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
C2 |
O3 |
175.854 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability