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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
CCSD(T)/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.1524 |
0.0000 |
|
0.1519 |
0.0126 |
0.0000 |
O2 |
-0.2671 |
-1.2288 |
0.0000 |
|
-1.2024 |
-0.3680 |
0.0000 |
O3 |
1.1744 |
0.4627 |
0.0000 |
|
0.3638 |
1.2087 |
0.0000 |
O4 |
-0.9845 |
0.8361 |
0.0000 |
|
0.9147 |
-0.9118 |
0.0000 |
H5 |
0.6170 |
-1.6265 |
0.0000 |
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-1.6720 |
0.4801 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
O3 |
O4 |
H5 |
N1 |
|
1.4067 |
1.2147 |
1.1986 |
1.8828 |
O2 |
1.4067 |
| 2.2224 |
2.1859 |
0.9694 |
O3 |
1.2147 |
2.2224 |
| 2.1909 |
2.1623 |
O4 |
1.1986 |
2.1859 |
2.1909 |
| 2.9375 |
H5 |
1.8828 |
0.9694 |
2.1623 |
2.9375 |
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Maximum atom distance is 2.9375Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
N1 |
O3 |
115.745 |
|
O2 |
N1 |
O4 |
113.834 |
O3 |
N1 |
O4 |
130.421 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
O2 |
H5 |
103.279 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.