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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)=FULL/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1561 |
0.0000 |
|
0.1559 |
0.0082 |
0.0000 |
| O2 |
-0.2692 |
-1.2409 |
0.0000 |
|
-1.2249 |
-0.3344 |
0.0000 |
| O3 |
1.1761 |
0.4654 |
0.0000 |
|
0.4026 |
1.1991 |
0.0000 |
| O4 |
-0.9852 |
0.8414 |
0.0000 |
|
0.8922 |
-0.9394 |
0.0000 |
| H5 |
0.6265 |
-1.6196 |
0.0000 |
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-1.6504 |
0.5401 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.4226 |
1.2161 |
1.2001 |
1.8830 |
| O2 |
1.4226 |
| 2.2361 |
2.2019 |
0.9725 |
| O3 |
1.2161 |
2.2361 |
| 2.1938 |
2.1562 |
| O4 |
1.2001 |
2.2019 |
2.1938 |
| 2.9418 |
| H5 |
1.8830 |
0.9725 |
2.1562 |
2.9418 |
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Maximum atom distance is 2.9418Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
115.643 |
|
O2 |
N1 |
O4 |
113.913 |
|
O3 |
N1 |
O4 |
130.444 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
102.013 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.