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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1335 |
0.0000 |
|
0.1315 |
-0.0229 |
0.0000 |
| O2 |
-0.2935 |
-1.1648 |
0.0000 |
|
-1.1979 |
-0.0890 |
0.0000 |
| O3 |
1.1502 |
0.4048 |
0.0000 |
|
0.5964 |
1.0636 |
0.0000 |
| O4 |
-0.9251 |
0.8439 |
0.0000 |
|
0.6725 |
-1.0563 |
0.0000 |
| H5 |
0.5466 |
-1.6061 |
0.0000 |
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-1.4883 |
0.8144 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.3311 |
1.1818 |
1.1664 |
1.8235 |
| O2 |
1.3311 |
| 2.1326 |
2.1057 |
0.9490 |
| O3 |
1.1818 |
2.1326 |
| 2.1212 |
2.0996 |
| O4 |
1.1664 |
2.1057 |
2.1212 |
| 2.8581 |
| H5 |
1.8235 |
0.9490 |
2.0996 |
2.8581 |
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Maximum atom distance is 2.8581Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
116.011 |
|
O2 |
N1 |
O4 |
114.785 |
|
O3 |
N1 |
O4 |
129.204 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
104.974 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.