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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for N2O3 (Dinitrogen trioxide)
1A' CS
1910171554
InChI=1S/N2O3/c3-1-2(4)5 INChIKey=LZDSILRDTDCIQT-UHFFFAOYSA-N
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.7061 |
-1.0736 |
0.0000 |
|
-1.1008 |
-0.6629 |
0.0000 |
| N2 |
0.0000 |
0.6306 |
0.0000 |
|
0.6301 |
-0.0251 |
0.0000 |
| O3 |
0.2138 |
-1.8405 |
0.0000 |
|
-1.8306 |
0.2868 |
0.0000 |
| O4 |
1.2629 |
0.6744 |
0.0000 |
|
0.7241 |
1.2351 |
0.0000 |
| O5 |
-0.8588 |
1.5537 |
0.0000 |
|
1.5183 |
-0.9199 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
O5 |
| N1 |
| 1.8446 |
1.1977 |
2.6329 |
2.6317 |
| N2 |
1.8446 |
| 2.4804 |
1.2636 |
1.2608 |
| O3 |
1.1977 |
2.4804 |
| 2.7250 |
3.5596 |
| O4 |
2.6329 |
1.2636 |
2.7250 |
| 2.2966 |
| O5 |
2.6317 |
1.2608 |
3.5596 |
2.2966 |
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Maximum atom distance is 3.5596Å
between atoms O3 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
O4 |
114.494 |
|
N1 |
N2 |
O5 |
114.560 |
|
N2 |
N1 |
O3 |
107.315 |
|
O4 |
N2 |
O5 |
130.946 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.