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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 |
0.1643 |
0.0000 |
|
0.1633 |
-0.0179 |
0.0000 |
| O2 |
-0.2776 |
-1.2917 |
0.0000 |
|
-1.3142 |
-0.1355 |
0.0000 |
| O3 |
1.2204 |
0.4930 |
0.0000 |
|
0.6228 |
1.1595 |
0.0000 |
| O4 |
-1.0211 |
0.8667 |
0.0000 |
|
0.7505 |
-1.1093 |
0.0000 |
| H5 |
0.6271 |
-1.6946 |
0.0000 |
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-1.6164 |
0.8077 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.4822 |
1.2639 |
1.2394 |
1.9619 |
| O2 |
1.4822 |
| 2.3300 |
2.2829 |
0.9904 |
| O3 |
1.2639 |
2.3300 |
| 2.2724 |
2.2667 |
| O4 |
1.2394 |
2.2829 |
2.2724 |
| 3.0459 |
| H5 |
1.9619 |
0.9904 |
2.2667 |
3.0459 |
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Maximum atom distance is 3.0459Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
115.871 |
|
O2 |
N1 |
O4 |
113.728 |
|
O3 |
N1 |
O4 |
130.402 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
103.214 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.