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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
PBEPBE/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1648 |
0.0000 |
|
0.1647 |
0.0056 |
0.0000 |
| O2 |
-0.2582 |
-1.2557 |
0.0000 |
|
-1.2462 |
-0.3009 |
0.0000 |
| O3 |
1.1738 |
0.4809 |
0.0000 |
|
0.4406 |
1.1895 |
0.0000 |
| O4 |
-0.9968 |
0.8336 |
0.0000 |
|
0.8671 |
-0.9678 |
0.0000 |
| H5 |
0.6498 |
-1.6242 |
0.0000 |
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-1.6455 |
0.5940 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.4438 |
1.2156 |
1.2004 |
1.9034 |
| O2 |
1.4438 |
| 2.2509 |
2.2160 |
0.9799 |
| O3 |
1.2156 |
2.2509 |
| 2.1991 |
2.1694 |
| O4 |
1.2004 |
2.2160 |
2.1991 |
| 2.9584 |
| H5 |
1.9034 |
0.9799 |
2.1694 |
2.9584 |
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Maximum atom distance is 2.9584Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
115.373 |
|
O2 |
N1 |
O4 |
113.556 |
|
O3 |
N1 |
O4 |
131.071 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
101.789 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.