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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
B3LYP/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1597 |
0.0000 |
|
0.1595 |
0.0093 |
0.0000 |
| O2 |
-0.2892 |
-1.2773 |
0.0000 |
|
-1.2583 |
-0.3628 |
0.0000 |
| O3 |
1.2272 |
0.4699 |
0.0000 |
|
0.3979 |
1.2524 |
0.0000 |
| O4 |
-1.0134 |
0.8815 |
0.0000 |
|
0.9388 |
-0.9606 |
0.0000 |
| H5 |
0.6034 |
-1.7111 |
0.0000 |
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-1.7432 |
0.5032 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.4658 |
1.2658 |
1.2442 |
1.9658 |
| O2 |
1.4658 |
| 2.3135 |
2.2770 |
0.9925 |
| O3 |
1.2658 |
2.3135 |
| 2.2782 |
2.2685 |
| O4 |
1.2442 |
2.2770 |
2.2782 |
| 3.0554 |
| H5 |
1.9658 |
0.9925 |
2.2685 |
3.0554 |
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Maximum atom distance is 3.0554Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
115.562 |
|
O2 |
N1 |
O4 |
114.077 |
|
O3 |
N1 |
O4 |
130.360 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
104.542 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.