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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
MP2/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1528 |
0.0000 |
|
0.1509 |
-0.0239 |
0.0000 |
| O2 |
-0.2547 |
-1.2338 |
0.0000 |
|
-1.2584 |
-0.0582 |
0.0000 |
| O3 |
1.1741 |
0.4724 |
0.0000 |
|
0.6505 |
1.0856 |
0.0000 |
| O4 |
-1.0008 |
0.8275 |
0.0000 |
|
0.6604 |
-1.1181 |
0.0000 |
| H5 |
0.6511 |
-1.5982 |
0.0000 |
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-1.4764 |
0.8935 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.4097 |
1.2169 |
1.2070 |
1.8681 |
| O2 |
1.4097 |
| 2.2254 |
2.1921 |
0.9763 |
| O3 |
1.2169 |
2.2254 |
| 2.2037 |
2.1356 |
| O4 |
1.2070 |
2.1921 |
2.2037 |
| 2.9347 |
| H5 |
1.8681 |
0.9763 |
2.1356 |
2.9347 |
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Maximum atom distance is 2.9347Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
115.638 |
|
O2 |
N1 |
O4 |
113.578 |
|
O3 |
N1 |
O4 |
130.784 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
101.505 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.