All results from a given calculation for ClONO2 (Chlorine nitrate)
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 |
CS |
1A' |
Energy calculated at MP3/6-31+G**
| | hartrees |
| Energy at 0K | -739.105017 |
| Energy at 298.15K | |
| HF Energy | -738.253326 |
| Nuclear repulsion energy | 228.160434 |
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 Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Cl1 |
-1.615 |
0.287 |
0.000 |
| O2 |
0.000 |
0.797 |
0.000 |
| N3 |
0.946 |
-0.255 |
0.000 |
| O4 |
0.551 |
-1.385 |
0.000 |
| O5 |
2.054 |
0.200 |
0.000 |
Atom - Atom Distances (Å)
| |
Cl1 |
O2 |
N3 |
O4 |
O5 |
| Cl1 | | 1.6936 | 2.6174 | 2.7363 | 3.6695 |
O2 | 1.6936 | | 1.4147 | 2.2511 | 2.1387 | N3 | 2.6174 | 1.4147 | | 1.1976 | 1.1975 | O4 | 2.7363 | 2.2511 | 1.1976 | | 2.1844 | O5 | 3.6695 | 2.1387 | 1.1975 | 2.1844 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Cl1 |
O2 |
N3 |
114.422 |
|
O2 |
N3 |
O4 |
118.787 |
| O2 |
N3 |
O5 |
109.634 |
|
O4 |
N3 |
O5 |
131.579 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability