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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
BLYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.9032 |
-1.0990 |
0.0000 |
|
-1.1114 |
-0.8879 |
0.0000 |
| N2 |
0.0000 |
0.6588 |
0.0000 |
|
0.6588 |
-0.0091 |
0.0000 |
| O3 |
0.1298 |
-1.8307 |
0.0000 |
|
-1.8287 |
0.1551 |
0.0000 |
| O4 |
1.3002 |
0.4024 |
0.0000 |
|
0.4204 |
1.2945 |
0.0000 |
| O5 |
-0.6397 |
1.8134 |
0.0000 |
|
1.8044 |
-0.6647 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
O3 |
O4 |
O5 |
| N1 |
| 1.9763 |
1.2658 |
2.6663 |
2.9243 |
| N2 |
1.9763 |
| 2.4929 |
1.3252 |
1.3199 |
| O3 |
1.2658 |
2.4929 |
| 2.5212 |
3.7244 |
| O4 |
2.6663 |
1.3252 |
2.5212 |
| 2.3987 |
| O5 |
2.9243 |
1.3199 |
3.7244 |
2.3987 |
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Maximum atom distance is 3.7244Å
between atoms O3 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
N2 |
O4 |
106.038 |
|
N1 |
N2 |
O5 |
123.817 |
|
N2 |
N1 |
O3 |
98.118 |
|
O4 |
N2 |
O5 |
130.145 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.