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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
QCISD/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1503 |
0.0000 |
|
0.1489 |
0.0208 |
0.0000 |
| O2 |
-0.2726 |
-1.2222 |
0.0000 |
|
-1.1726 |
-0.4393 |
0.0000 |
| O3 |
1.1741 |
0.4517 |
0.0000 |
|
0.2847 |
1.2253 |
0.0000 |
| O4 |
-0.9793 |
0.8398 |
0.0000 |
|
0.9674 |
-0.8535 |
0.0000 |
| H5 |
0.6225 |
-1.6068 |
0.0000 |
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-1.6776 |
0.3939 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.3993 |
1.2121 |
1.1977 |
1.8641 |
| O2 |
1.3993 |
| 2.2124 |
2.1797 |
0.9742 |
| O3 |
1.2121 |
2.2124 |
| 2.1881 |
2.1311 |
| O4 |
1.1977 |
2.1797 |
2.1881 |
| 2.9243 |
| H5 |
1.8641 |
0.9742 |
2.1311 |
2.9243 |
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Maximum atom distance is 2.9243Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
115.630 |
|
O2 |
N1 |
O4 |
113.914 |
|
O3 |
N1 |
O4 |
130.456 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
102.020 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.