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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 NO3 (Nitrogen trioxide)
1910171554
MP2=FULL/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.0000 |
-0.1091 |
|
-0.1091 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
1.2804 |
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1.2804 |
0.0000 |
0.0000 |
| O3 |
0.0000 |
1.1152 |
-0.5925 |
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-0.5925 |
0.0000 |
1.1152 |
| O4 |
0.0000 |
-1.1152 |
-0.5925 |
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-0.5925 |
0.0000 |
-1.1152 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
| N1 |
|
1.3894 |
1.2155 |
1.2155 |
| O2 |
1.3894 |
| 2.1797 |
2.1797 |
| O3 |
1.2155 |
2.1797 |
| 2.2305 |
| O4 |
1.2155 |
2.1797 |
2.2305 |
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Maximum atom distance is 2.2305Å
between atoms O3 and O4.
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 |
113.435 |
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O2 |
N1 |
O4 |
113.435 |
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O3 |
N1 |
O4 |
133.131 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.