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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/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1665 |
0.0000 |
|
0.1643 |
-0.0270 |
0.0000 |
| O2 |
-0.2392 |
-1.3184 |
0.0000 |
|
-1.3397 |
-0.0219 |
0.0000 |
| O3 |
1.2284 |
0.5348 |
0.0000 |
|
0.7272 |
1.1252 |
0.0000 |
| O4 |
-1.0739 |
0.8517 |
0.0000 |
|
0.6661 |
-1.1980 |
0.0000 |
| H5 |
0.6777 |
-1.7113 |
0.0000 |
|
-1.5786 |
0.9465 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.5040 |
1.2824 |
1.2739 |
1.9964 |
| O2 |
1.5040 |
| 2.3639 |
2.3251 |
0.9975 |
| O3 |
1.2824 |
2.3639 |
| 2.3240 |
2.3127 |
| O4 |
1.2739 |
2.3251 |
2.3240 |
| 3.1044 |
| H5 |
1.9964 |
0.9975 |
2.3127 |
3.1044 |
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Maximum atom distance is 3.1044Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
115.839 |
|
O2 |
N1 |
O4 |
113.390 |
|
O3 |
N1 |
O4 |
130.771 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
104.050 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.