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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
B3LYP/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1517 |
0.0000 |
|
0.1504 |
-0.0194 |
0.0000 |
| O2 |
-0.2719 |
-1.2304 |
0.0000 |
|
-1.2551 |
-0.1122 |
0.0000 |
| O3 |
1.1781 |
0.4567 |
0.0000 |
|
0.6037 |
1.1100 |
0.0000 |
| O4 |
-0.9839 |
0.8439 |
0.0000 |
|
0.7110 |
-1.0838 |
0.0000 |
| H5 |
0.6209 |
-1.6227 |
0.0000 |
|
-1.5298 |
0.8235 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.4086 |
1.2170 |
1.2030 |
1.8798 |
| O2 |
1.4086 |
| 2.2246 |
2.1931 |
0.9752 |
| O3 |
1.2170 |
2.2246 |
| 2.1964 |
2.1527 |
| O4 |
1.2030 |
2.1931 |
2.1964 |
| 2.9427 |
| H5 |
1.8798 |
0.9752 |
2.1527 |
2.9427 |
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Maximum atom distance is 2.9427Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
115.646 |
|
O2 |
N1 |
O4 |
113.999 |
|
O3 |
N1 |
O4 |
130.355 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
102.587 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.