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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
TPSSh/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.1543 |
0.0000 |
|
0.1529 |
-0.0213 |
0.0000 |
O2 |
-0.2719 |
-1.2362 |
0.0000 |
|
-1.2619 |
-0.0989 |
0.0000 |
O3 |
1.1815 |
0.4590 |
0.0000 |
|
0.6175 |
1.1069 |
0.0000 |
O4 |
-0.9880 |
0.8446 |
0.0000 |
|
0.7003 |
-1.0950 |
0.0000 |
H5 |
0.6275 |
-1.6195 |
0.0000 |
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-1.5176 |
0.8447 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
O3 |
O4 |
H5 |
N1 |
|
1.4169 |
1.2201 |
1.2053 |
1.8816 |
O2 |
1.4169 |
| 2.2329 |
2.2006 |
0.9776 |
O3 |
1.2201 |
2.2329 |
| 2.2035 |
2.1511 |
O4 |
1.2053 |
2.2006 |
2.2035 |
| 2.9465 |
H5 |
1.8816 |
0.9776 |
2.1511 |
2.9465 |
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Maximum atom distance is 2.9465Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
N1 |
O3 |
115.523 |
|
O2 |
N1 |
O4 |
113.876 |
O3 |
N1 |
O4 |
130.601 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
O2 |
H5 |
102.023 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.