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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
B3LYPultrafine/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.1522 |
0.0000 |
|
0.1481 |
-0.0348 |
0.0000 |
O2 |
-0.2701 |
-1.2313 |
0.0000 |
|
-1.2605 |
0.0189 |
0.0000 |
O3 |
1.1775 |
0.4594 |
0.0000 |
|
0.7167 |
1.0410 |
0.0000 |
O4 |
-0.9856 |
0.8418 |
0.0000 |
|
0.5939 |
-1.1521 |
0.0000 |
H5 |
0.6261 |
-1.6244 |
0.0000 |
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-1.4379 |
0.9813 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
O3 |
O4 |
H5 |
N1 |
|
1.4096 |
1.2169 |
1.2029 |
1.8837 |
O2 |
1.4096 |
| 2.2258 |
2.1931 |
0.9786 |
O3 |
1.2169 |
2.2258 |
| 2.1966 |
2.1555 |
O4 |
1.2029 |
2.1931 |
2.1966 |
| 2.9462 |
H5 |
1.8837 |
0.9786 |
2.1555 |
2.9462 |
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Maximum atom distance is 2.9462Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
N1 |
O3 |
115.671 |
|
O2 |
N1 |
O4 |
113.934 |
O3 |
N1 |
O4 |
130.395 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
O2 |
H5 |
102.634 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.