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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
B1B95/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1655 |
0.0000 |
|
0.1631 |
0.0282 |
0.0000 |
| O2 |
-0.3104 |
-1.2691 |
0.0000 |
|
-1.1976 |
-0.5222 |
0.0000 |
| O3 |
1.2268 |
0.4311 |
0.0000 |
|
0.2157 |
1.2823 |
0.0000 |
| O4 |
-0.9934 |
0.8988 |
0.0000 |
|
1.0550 |
-0.8256 |
0.0000 |
| H5 |
0.6160 |
-1.6451 |
0.0000 |
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-1.7260 |
0.3265 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.4678 |
1.2552 |
1.2347 |
1.9125 |
| O2 |
1.4678 |
| 2.2921 |
2.2730 |
0.9998 |
| O3 |
1.2552 |
2.2921 |
| 2.2688 |
2.1642 |
| O4 |
1.2347 |
2.2730 |
2.2688 |
| 3.0102 |
| H5 |
1.9125 |
0.9998 |
2.1642 |
3.0102 |
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Maximum atom distance is 3.0102Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
114.425 |
|
O2 |
N1 |
O4 |
114.228 |
|
O3 |
N1 |
O4 |
131.347 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
99.882 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.