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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
HF/3-21G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.1512 |
0.0000 |
|
0.1472 |
-0.0346 |
0.0000 |
O2 |
-0.3325 |
-1.2229 |
0.0000 |
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-1.2665 |
-0.0439 |
0.0000 |
O3 |
1.2127 |
0.3954 |
0.0000 |
|
0.6624 |
1.0900 |
0.0000 |
O4 |
-0.9470 |
0.9037 |
0.0000 |
|
0.6631 |
-1.1287 |
0.0000 |
H5 |
0.5349 |
-1.6681 |
0.0000 |
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-1.5015 |
0.9024 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
O3 |
O4 |
H5 |
N1 |
|
1.4138 |
1.2370 |
1.2096 |
1.8963 |
O2 |
1.4138 |
| 2.2375 |
2.2136 |
0.9750 |
O3 |
1.2370 |
2.2375 |
| 2.2187 |
2.1719 |
O4 |
1.2096 |
2.2136 |
2.2187 |
| 2.9683 |
H5 |
1.8963 |
0.9750 |
2.1719 |
2.9683 |
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Maximum atom distance is 2.9683Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
N1 |
O3 |
114.987 |
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O2 |
N1 |
O4 |
114.869 |
O3 |
N1 |
O4 |
130.144 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
O2 |
H5 |
103.567 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.