All results from a given calculation for ClNO (Nitrosyl chloride)
using model chemistry: CCSD=FULL/daug-cc-pVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
CS |
1A' |
Energy calculated at CCSD=FULL/daug-cc-pVTZ
| | hartrees |
| Energy at 0K | -589.489760 |
| Energy at 298.15K | |
| HF Energy | -588.772569 |
| Nuclear repulsion energy | 86.564062 |
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=FULL/daug-cc-pVTZ
Geometric Data calculated at CCSD=FULL/daug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Cl1 |
-0.528 |
-0.907 |
0.000 |
| N2 |
0.000 |
0.951 |
0.000 |
| O3 |
1.121 |
1.096 |
0.000 |
Atom - Atom Distances (Å)
| |
Cl1 |
N2 |
O3 |
| Cl1 | | 1.9312 | 2.5943 |
N2 | 1.9312 | | 1.1304 | O3 | 2.5943 | 1.1304 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Cl1 |
N2 |
O3 |
113.245 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability