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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
MP2/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1668 |
0.0000 |
|
0.1664 |
0.0110 |
0.0000 |
| O2 |
-0.2388 |
-1.3189 |
0.0000 |
|
-1.3004 |
-0.3250 |
0.0000 |
| O3 |
1.2281 |
0.5355 |
0.0000 |
|
0.4536 |
1.2607 |
0.0000 |
| O4 |
-1.0741 |
0.8514 |
0.0000 |
|
0.9202 |
-1.0158 |
0.0000 |
| H5 |
0.6785 |
-1.7111 |
0.0000 |
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-1.7520 |
0.5645 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.5047 |
1.2823 |
1.2738 |
1.9967 |
| O2 |
1.5047 |
| 2.3645 |
2.3255 |
0.9976 |
| O3 |
1.2823 |
2.3645 |
| 2.3238 |
2.3129 |
| O4 |
1.2738 |
2.3255 |
2.3238 |
| 3.1045 |
| H5 |
1.9967 |
0.9976 |
2.3129 |
3.1045 |
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Maximum atom distance is 3.1045Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
115.845 |
|
O2 |
N1 |
O4 |
113.380 |
|
O3 |
N1 |
O4 |
130.775 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
104.017 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.