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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
B3LYP/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1560 |
0.0000 |
|
0.1453 |
-0.0567 |
0.0000 |
| O2 |
-0.2653 |
-1.2336 |
0.0000 |
|
-1.2456 |
0.2013 |
0.0000 |
| O3 |
1.1693 |
0.4653 |
0.0000 |
|
0.8585 |
0.9201 |
0.0000 |
| O4 |
-0.9818 |
0.8350 |
0.0000 |
|
0.4210 |
-1.2182 |
0.0000 |
| H5 |
0.6232 |
-1.6255 |
0.0000 |
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-1.2878 |
1.1715 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.4146 |
1.2095 |
1.1938 |
1.8873 |
| O2 |
1.4146 |
| 2.2235 |
2.1892 |
0.9711 |
| O3 |
1.2095 |
2.2235 |
| 2.1826 |
2.1609 |
| O4 |
1.1938 |
2.1892 |
2.1826 |
| 2.9378 |
| H5 |
1.8873 |
0.9711 |
2.1609 |
2.9378 |
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Maximum atom distance is 2.9378Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
115.628 |
|
O2 |
N1 |
O4 |
113.859 |
|
O3 |
N1 |
O4 |
130.513 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
102.994 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.