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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 HNO3 (Nitric acid)
1A' CS
1910171554
InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4) INChIKey=GRYLNZFGIOXLOG-UHFFFAOYSA-N
QCISD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1508 |
0.0000 |
|
0.1490 |
0.0232 |
0.0000 |
| O2 |
-0.2709 |
-1.2279 |
0.0000 |
|
-1.1717 |
-0.4565 |
0.0000 |
| O3 |
1.1807 |
0.4583 |
0.0000 |
|
0.2713 |
1.2371 |
0.0000 |
| O4 |
-0.9884 |
0.8401 |
0.0000 |
|
0.9821 |
-0.8475 |
0.0000 |
| H5 |
0.6285 |
-1.6191 |
0.0000 |
|
-1.6965 |
0.3721 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.4050 |
1.2201 |
1.2050 |
1.8782 |
| O2 |
1.4050 |
| 2.2249 |
2.1890 |
0.9808 |
| O3 |
1.2201 |
2.2249 |
| 2.2025 |
2.1495 |
| O4 |
1.2050 |
2.1890 |
2.2025 |
| 2.9432 |
| H5 |
1.8782 |
0.9808 |
2.1495 |
2.9432 |
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Maximum atom distance is 2.9432Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
115.712 |
|
O2 |
N1 |
O4 |
113.777 |
|
O3 |
N1 |
O4 |
130.511 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
102.394 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.