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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
B3LYP/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1624 |
0.0000 |
|
0.1610 |
-0.0208 |
0.0000 |
| O2 |
-0.2668 |
-1.2755 |
0.0000 |
|
-1.2992 |
-0.1013 |
0.0000 |
| O3 |
1.2034 |
0.4913 |
0.0000 |
|
0.6413 |
1.1306 |
0.0000 |
| O4 |
-1.0156 |
0.8529 |
0.0000 |
|
0.7159 |
-1.1165 |
0.0000 |
| H5 |
0.6325 |
-1.6860 |
0.0000 |
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-1.5912 |
0.8430 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.4624 |
1.2475 |
1.2282 |
1.9536 |
| O2 |
1.4624 |
| 2.2985 |
2.2563 |
0.9885 |
| O3 |
1.2475 |
2.2985 |
| 2.2483 |
2.2509 |
| O4 |
1.2282 |
2.2563 |
2.2483 |
| 3.0269 |
| H5 |
1.9536 |
0.9885 |
2.2509 |
3.0269 |
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Maximum atom distance is 3.0269Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
115.799 |
|
O2 |
N1 |
O4 |
113.701 |
|
O3 |
N1 |
O4 |
130.500 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
104.023 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.