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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/Def2TZVPP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.1551 |
0.0000 |
|
0.1545 |
-0.0139 |
0.0000 |
O2 |
-0.2680 |
-1.2300 |
0.0000 |
|
-1.2491 |
-0.1565 |
0.0000 |
O3 |
1.1677 |
0.4604 |
0.0000 |
|
0.5634 |
1.1216 |
0.0000 |
O4 |
-0.9770 |
0.8371 |
0.0000 |
|
0.7460 |
-1.0482 |
0.0000 |
H5 |
0.6183 |
-1.6256 |
0.0000 |
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-1.5635 |
0.7618 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
O3 |
O4 |
H5 |
N1 |
|
1.4108 |
1.2069 |
1.1914 |
1.8850 |
O2 |
1.4108 |
| 2.2178 |
2.1852 |
0.9706 |
O3 |
1.2069 |
2.2178 |
| 2.1775 |
2.1571 |
O4 |
1.1914 |
2.1852 |
2.1775 |
| 2.9342 |
H5 |
1.8850 |
0.9706 |
2.1571 |
2.9342 |
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Maximum atom distance is 2.9342Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
N1 |
O3 |
115.602 |
|
O2 |
N1 |
O4 |
113.965 |
O3 |
N1 |
O4 |
130.433 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
O2 |
H5 |
103.103 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.