All results from a given calculation for ClNO2 (Nitryl chloride)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
| State | Conformation | minimum conformation | conformer description | state description | 
| 1 | 1 | yes | C2V | 1A1 | 
Energy calculated at MP3/6-31+G**
|  | hartrees | 
|---|
| Energy at 0K | -664.144971 | 
| Energy at 298.15K |  | 
| HF Energy | -663.471180 | 
| Nuclear repulsion energy | 155.649216 | 
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is C2v
Cartesians (Å)
| Atom | x (Å) | y (Å) | z (Å) | 
|---|
| Cl1 | 0.000 | 0.000 | 1.269 | 
| N2 | 0.000 | 0.000 | -0.603 | 
| O3 | 0.000 | 1.088 | -1.085 | 
| O4 | 0.000 | -1.088 | -1.085 | 
Atom - Atom Distances (Å)
|  | Cl1 | N2 | O3 | O4 | 
| Cl1 |  | 1.8725 | 2.5933 | 2.5933 | 
N2 | 1.8725 |  | 1.1900 | 1.1900 | O3 | 2.5933 | 1.1900 |  | 2.1766 | O4 | 2.5933 | 1.1900 | 2.1766 |  | 
 More geometry information
More geometry information
Calculated Bond Angles
| atom1 | atom2 | atom3 | angle |  | atom1 | atom2 | atom3 | angle | 
| Cl1 | N2 | O3 | 113.858 |  | Cl1 | N2 | O4 | 113.858 | 
| O3 | N2 | O4 | 132.283 |  | 
 
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability