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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
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1614 |
0.0000 |
|
0.1611 |
0.0107 |
0.0000 |
| O2 |
-0.2617 |
-1.2554 |
0.0000 |
|
-1.2352 |
-0.3446 |
0.0000 |
| O3 |
1.1837 |
0.4786 |
0.0000 |
|
0.3988 |
1.2129 |
0.0000 |
| O4 |
-1.0039 |
0.8385 |
0.0000 |
|
0.9034 |
-0.9460 |
0.0000 |
| H5 |
0.6553 |
-1.6229 |
0.0000 |
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-1.6629 |
0.5459 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.4408 |
1.2255 |
1.2109 |
1.9009 |
| O2 |
1.4408 |
| 2.2574 |
2.2216 |
0.9879 |
| O3 |
1.2255 |
2.2574 |
| 2.2171 |
2.1669 |
| O4 |
1.2109 |
2.2216 |
2.2171 |
| 2.9684 |
| H5 |
1.9009 |
0.9879 |
2.1669 |
2.9684 |
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Maximum atom distance is 2.9684Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
115.464 |
|
O2 |
N1 |
O4 |
113.531 |
|
O3 |
N1 |
O4 |
131.005 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
101.374 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.