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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
HF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1351 |
0.0000 |
|
0.1331 |
0.0230 |
0.0000 |
| O2 |
-0.2920 |
-1.1655 |
0.0000 |
|
-1.0988 |
-0.4861 |
0.0000 |
| O3 |
1.1493 |
0.4075 |
0.0000 |
|
0.2059 |
1.2019 |
0.0000 |
| O4 |
-0.9243 |
0.8426 |
0.0000 |
|
0.9876 |
-0.7674 |
0.0000 |
| H5 |
0.5361 |
-1.6228 |
0.0000 |
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-1.6904 |
0.2520 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.3330 |
1.1812 |
1.1640 |
1.8378 |
| O2 |
1.3330 |
| 2.1335 |
2.1053 |
0.9460 |
| O3 |
1.1812 |
2.1335 |
| 2.1188 |
2.1209 |
| O4 |
1.1640 |
2.1053 |
2.1188 |
| 2.8655 |
| H5 |
1.8378 |
0.9460 |
2.1209 |
2.8655 |
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Maximum atom distance is 2.8655Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
115.989 |
|
O2 |
N1 |
O4 |
114.777 |
|
O3 |
N1 |
O4 |
129.234 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
106.256 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.