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
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