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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
B3LYP/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
0.3040 |
|
0.3040 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.5631 |
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1.5631 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
0.7988 |
-0.9146 |
|
-0.9146 |
0.7988 |
0.0000 |
| O4 |
0.0000 |
-0.7988 |
-0.9146 |
|
-0.9146 |
-0.7988 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
| N1 |
|
1.2592 |
1.4570 |
1.4570 |
| O2 |
1.2592 |
| 2.6033 |
2.6033 |
| O3 |
1.4570 |
2.6033 |
|
1.5975 |
| O4 |
1.4570 |
2.6033 |
1.5975 |
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Maximum atom distance is 2.6033Å
between atoms O2 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
146.755 |
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O2 |
N1 |
O4 |
146.755 |
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O3 |
N1 |
O4 |
66.490 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.