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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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Geometry for (nitrogen trioxide cation)
1A1 C2V
1910171554
InChI=1S/NO3/c2-1(3)4/q+1 INChIKey=MGUAMNYNQZUFET-UHFFFAOYSA-N
B2PLYP=FULLultrafine/aug-cc-pVTZ
Point group is C2v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| N1 |
0.0000 |
0.0000 |
0.2436 |
| O2 |
0.0000 |
0.0000 |
1.3806 |
| O3 |
0.0000 |
0.8173 |
-0.7969 |
| O4 |
0.0000 |
-0.8173 |
-0.7969 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
| N1 |
|
1.1370 |
1.3230 |
1.3230 |
| O2 |
1.1370 |
| 2.3258 |
2.3258 |
| O3 |
1.3230 |
2.3258 |
| 1.6345 |
| O4 |
1.3230 |
2.3258 |
1.6345 |
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Maximum atom distance is 2.3258Å
between atoms O2 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
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O2 |
N1 |
O3 |
141.851 |
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O2 |
N1 |
O4 |
141.851 |
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O3 |
N1 |
O4 |
76.299 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.