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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
PBEPBE/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1783 |
0.0000 |
|
0.1773 |
0.0196 |
0.0000 |
| O2 |
-0.3031 |
-1.3118 |
0.0000 |
|
-1.2706 |
-0.4453 |
0.0000 |
| O3 |
1.2459 |
0.4583 |
0.0000 |
|
0.3188 |
1.2887 |
0.0000 |
| O4 |
-1.0249 |
0.9038 |
0.0000 |
|
1.0109 |
-0.9195 |
0.0000 |
| H5 |
0.6569 |
-1.6516 |
0.0000 |
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-1.7138 |
0.4715 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.5206 |
1.2770 |
1.2557 |
1.9443 |
| O2 |
1.5206 |
| 2.3522 |
2.3302 |
1.0184 |
| O3 |
1.2770 |
2.3522 |
| 2.3141 |
2.1906 |
| O4 |
1.2557 |
2.3302 |
2.3141 |
| 3.0592 |
| H5 |
1.9443 |
1.0184 |
2.1906 |
3.0592 |
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Maximum atom distance is 3.0592Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
114.163 |
|
O2 |
N1 |
O4 |
113.796 |
|
O3 |
N1 |
O4 |
132.041 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
97.997 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.