All results from a given calculation for ClONO2 (Chlorine nitrate)
using model chemistry: MP4/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 MP4/cc-pVTZ
| hartrees |
Energy at 0K | -739.604208 |
Energy at 298.15K | |
HF Energy | -738.388123 |
Nuclear repulsion energy | 223.796127 |
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 MP4/cc-pVTZ
Geometric Data calculated at MP4/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Cl1 |
-1.612 |
0.381 |
0.000 |
O2 |
0.000 |
0.891 |
0.000 |
N3 |
0.979 |
-0.360 |
0.000 |
O4 |
0.464 |
-1.442 |
0.000 |
O5 |
2.105 |
0.057 |
0.000 |
Atom - Atom Distances (Å)
|
Cl1 |
O2 |
N3 |
O4 |
O5 |
Cl1 | | 1.6908 | 2.6949 | 2.7625 | 3.7310 |
O2 | 1.6908 | | 1.5882 | 2.3778 | 2.2638 | N3 | 2.6949 | 1.5882 | | 1.1978 | 1.2007 | O4 | 2.7625 | 2.3778 | 1.1978 | | 2.2222 | O5 | 3.7310 | 2.2638 | 1.2007 | 2.2222 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl1 |
O2 |
N3 |
110.501 |
|
O2 |
N3 |
O4 |
116.492 |
O2 |
N3 |
O5 |
107.715 |
|
O4 |
N3 |
O5 |
135.793 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability