All results from a given calculation for ClONO2 (Chlorine nitrate)
using model chemistry: CCSD/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/cc-pVTZ
| | hartrees |
| Energy at 0K | -739.522068 |
| Energy at 298.15K | |
| HF Energy | -738.408480 |
| Nuclear repulsion energy | 229.603680 |
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/cc-pVTZ
Geometric Data calculated at CCSD/cc-pVTZ
Point Group is Cs
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Cl1 |
-1.603 |
0.306 |
0.000 |
| O2 |
0.000 |
0.820 |
0.000 |
| N3 |
0.949 |
-0.278 |
0.000 |
| O4 |
0.523 |
-1.384 |
0.000 |
| O5 |
2.053 |
0.158 |
0.000 |
Atom - Atom Distances (Å)
| |
Cl1 |
O2 |
N3 |
O4 |
O5 |
| Cl1 | | 1.6834 | 2.6176 | 2.7151 | 3.6588 |
O2 | 1.6834 | | 1.4516 | 2.2655 | 2.1573 | N3 | 2.6176 | 1.4516 | | 1.1853 | 1.1870 | O4 | 2.7151 | 2.2655 | 1.1853 | | 2.1724 | O5 | 3.6588 | 2.1573 | 1.1870 | 2.1724 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| Cl1 |
O2 |
N3 |
113.016 |
|
O2 |
N3 |
O4 |
118.090 |
| O2 |
N3 |
O5 |
109.282 |
|
O4 |
N3 |
O5 |
132.628 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability