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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
B3LYPultrafine/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1523 |
0.0000 |
|
0.1513 |
0.0177 |
0.0000 |
| O2 |
-0.2701 |
-1.2262 |
0.0000 |
|
-1.1865 |
-0.4107 |
0.0000 |
| O3 |
1.1722 |
0.4553 |
0.0000 |
|
0.3161 |
1.2171 |
0.0000 |
| O4 |
-0.9797 |
0.8395 |
0.0000 |
|
0.9476 |
-0.8756 |
0.0000 |
| H5 |
0.6211 |
-1.6146 |
0.0000 |
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-1.6758 |
0.4294 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.4047 |
1.2107 |
1.1967 |
1.8729 |
| O2 |
1.4047 |
| 2.2153 |
2.1841 |
0.9722 |
| O3 |
1.2107 |
2.2153 |
| 2.1859 |
2.1420 |
| O4 |
1.1967 |
2.1841 |
2.1859 |
| 2.9300 |
| H5 |
1.8729 |
0.9722 |
2.1420 |
2.9300 |
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Maximum atom distance is 2.9300Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
115.580 |
|
O2 |
N1 |
O4 |
113.961 |
|
O3 |
N1 |
O4 |
130.459 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
102.464 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.