All results from a given calculation for ClONO2 (Chlorine nitrate)
using model chemistry: QCISD/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 QCISD/cc-pVTZ
| | hartrees |
| Energy at 0K | -739.527315 |
| Energy at 298.15K | |
| HF Energy | -738.407294 |
| Nuclear repulsion energy | 229.107123 |
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 QCISD/cc-pVTZ
Geometric Data calculated at QCISD/cc-pVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Cl1 |
-1.604 |
0.310 |
0.000 |
| O2 |
0.000 |
0.825 |
0.000 |
| N3 |
0.951 |
-0.283 |
0.000 |
| O4 |
0.519 |
-1.389 |
0.000 |
| O5 |
2.057 |
0.153 |
0.000 |
Atom - Atom Distances (Å)
| |
Cl1 |
O2 |
N3 |
O4 |
O5 |
| Cl1 | | 1.6847 | 2.6233 | 2.7196 | 3.6648 |
O2 | 1.6847 | | 1.4602 | 2.2737 | 2.1642 | N3 | 2.6233 | 1.4602 | | 1.1870 | 1.1889 | O4 | 2.7196 | 2.2737 | 1.1870 | | 2.1775 | O5 | 3.6648 | 2.1642 | 1.1889 | 2.1775 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Cl1 |
O2 |
N3 |
112.863 |
|
O2 |
N3 |
O4 |
118.022 |
| O2 |
N3 |
O5 |
109.136 |
|
O4 |
N3 |
O5 |
132.841 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability