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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
B97D3/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.1692 |
0.0000 |
|
0.1692 |
-0.0030 |
0.0000 |
O2 |
-0.2466 |
-1.2631 |
0.0000 |
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-1.2672 |
-0.2243 |
0.0000 |
O3 |
1.1651 |
0.4958 |
0.0000 |
|
0.5163 |
1.1562 |
0.0000 |
O4 |
-1.0008 |
0.8223 |
0.0000 |
|
0.8046 |
-1.0152 |
0.0000 |
H5 |
0.6586 |
-1.6252 |
0.0000 |
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-1.6134 |
0.6871 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
O3 |
O4 |
H5 |
N1 |
|
1.4534 |
1.2100 |
1.1951 |
1.9115 |
O2 |
1.4534 |
| 2.2554 |
2.2176 |
0.9750 |
O3 |
1.2100 |
2.2554 |
| 2.1904 |
2.1807 |
O4 |
1.1951 |
2.2176 |
2.1904 |
| 2.9570 |
H5 |
1.9115 |
0.9750 |
2.1807 |
2.9570 |
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Maximum atom distance is 2.9570Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
N1 |
O3 |
115.428 |
|
O2 |
N1 |
O4 |
113.357 |
O3 |
N1 |
O4 |
131.215 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
O2 |
H5 |
102.036 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.