All results from a given calculation for N2O3 (Dinitrogen trioxide)
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 | -334.099112 |
| Energy at 298.15K | |
| HF Energy | -333.228031 |
| Nuclear repulsion energy | 165.318992 |
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) |
| N1 |
-0.707 |
-1.036 |
0.000 |
| N2 |
0.000 |
0.615 |
0.000 |
| O3 |
0.199 |
-1.739 |
0.000 |
| O4 |
1.200 |
0.580 |
0.000 |
| O5 |
-0.780 |
1.528 |
0.000 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
O5 |
| N1 | | 1.7962 | 1.1466 | 2.5002 | 2.5651 |
N2 | 1.7962 | | 2.3618 | 1.2003 | 1.2007 | O3 | 1.1466 | 2.3618 | | 2.5258 | 3.4099 | O4 | 2.5002 | 1.2003 | 2.5258 | | 2.1947 | O5 | 2.5651 | 1.2007 | 3.4099 | 2.1947 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
N2 |
O4 |
111.548 |
|
N1 |
N2 |
O5 |
116.306 |
| N2 |
N1 |
O3 |
104.584 |
|
O4 |
N2 |
O5 |
132.146 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability