|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for HNO3 (Nitric acid)
1A' CS
1910171554
InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4) INChIKey=GRYLNZFGIOXLOG-UHFFFAOYSA-N
HF/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1297 |
0.0000 |
|
0.1282 |
0.0200 |
0.0000 |
| O2 |
-0.3466 |
-1.2028 |
0.0000 |
|
-1.1348 |
-0.5282 |
0.0000 |
| O3 |
1.2274 |
0.3878 |
0.0000 |
|
0.1936 |
1.2726 |
0.0000 |
| O4 |
-0.9394 |
0.9163 |
0.0000 |
|
1.0504 |
-0.7866 |
0.0000 |
| H5 |
0.4694 |
-1.7186 |
0.0000 |
|
-1.7705 |
0.1983 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.3769 |
1.2542 |
1.2252 |
1.9070 |
| O2 |
1.3769 |
| 2.2377 |
2.2004 |
0.9654 |
| O3 |
1.2542 |
2.2377 |
| 2.2303 |
2.2386 |
| O4 |
1.2252 |
2.2004 |
2.2303 |
| 2.9879 |
| H5 |
1.9070 |
0.9654 |
2.2386 |
2.9879 |
|
Maximum atom distance is 2.9879Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
116.455 |
|
O2 |
N1 |
O4 |
115.357 |
|
O3 |
N1 |
O4 |
128.188 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
107.716 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.