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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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Geometry for HNO3 (Nitric acid)
1A' CS
1910171554
InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4) INChIKey=GRYLNZFGIOXLOG-UHFFFAOYSA-N
CID/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1588 |
0.0000 |
|
0.1569 |
0.0243 |
0.0000 |
| O2 |
-0.3102 |
-1.2634 |
0.0000 |
|
-1.2011 |
-0.4997 |
0.0000 |
| O3 |
1.2248 |
0.4326 |
0.0000 |
|
0.2402 |
1.2766 |
0.0000 |
| O4 |
-0.9896 |
0.8989 |
0.0000 |
|
1.0396 |
-0.8405 |
0.0000 |
| H5 |
0.5995 |
-1.6559 |
0.0000 |
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-1.7281 |
0.3393 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.4556 |
1.2551 |
1.2357 |
1.9111 |
| O2 |
1.4556 |
| 2.2875 |
2.2665 |
0.9908 |
| O3 |
1.2551 |
2.2875 |
| 2.2630 |
2.1801 |
| O4 |
1.2357 |
2.2665 |
2.2630 |
| 3.0087 |
| H5 |
1.9111 |
0.9908 |
2.1801 |
3.0087 |
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Maximum atom distance is 3.0087Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
114.905 |
|
O2 |
N1 |
O4 |
114.489 |
|
O3 |
N1 |
O4 |
130.606 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
101.033 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.