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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
B1B95/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1460 |
0.0000 |
|
0.1453 |
-0.0145 |
0.0000 |
| O2 |
-0.2849 |
-1.2238 |
0.0000 |
|
-1.2461 |
-0.1618 |
0.0000 |
| O3 |
1.1901 |
0.4425 |
0.0000 |
|
0.5587 |
1.1401 |
0.0000 |
| O4 |
-0.9807 |
0.8574 |
0.0000 |
|
0.7555 |
-1.0611 |
0.0000 |
| H5 |
0.6043 |
-1.6309 |
0.0000 |
|
-1.5627 |
0.7636 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.3992 |
1.2265 |
1.2115 |
1.8769 |
| O2 |
1.3992 |
| 2.2254 |
2.1944 |
0.9780 |
| O3 |
1.2265 |
2.2254 |
| 2.2100 |
2.1546 |
| O4 |
1.2115 |
2.1944 |
2.2100 |
| 2.9502 |
| H5 |
1.8769 |
0.9780 |
2.1546 |
2.9502 |
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Maximum atom distance is 2.9502Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
115.740 |
|
O2 |
N1 |
O4 |
114.204 |
|
O3 |
N1 |
O4 |
130.056 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
102.850 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.