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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/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1628 |
0.0000 |
|
0.1616 |
-0.0196 |
0.0000 |
| O2 |
-0.3182 |
-1.3185 |
0.0000 |
|
-1.3472 |
-0.1575 |
0.0000 |
| O3 |
1.2827 |
0.4437 |
0.0000 |
|
0.5946 |
1.2201 |
0.0000 |
| O4 |
-1.0477 |
0.9389 |
0.0000 |
|
0.8062 |
-1.1529 |
0.0000 |
| H5 |
0.6667 |
-1.6519 |
0.0000 |
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-1.5598 |
0.8603 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.5151 |
1.3131 |
1.3039 |
1.9333 |
| O2 |
1.5151 |
| 2.3808 |
2.3724 |
1.0398 |
| O3 |
1.3131 |
2.3808 |
| 2.3824 |
2.1842 |
| O4 |
1.3039 |
2.3724 |
2.3824 |
| 3.1067 |
| H5 |
1.9333 |
1.0398 |
2.1842 |
3.1067 |
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Maximum atom distance is 3.1067Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
114.478 |
|
O2 |
N1 |
O4 |
114.403 |
|
O3 |
N1 |
O4 |
131.119 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
96.572 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.