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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)/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1537 |
0.0000 |
|
0.1527 |
0.0177 |
0.0000 |
| O2 |
-0.2678 |
-1.2344 |
0.0000 |
|
-1.1953 |
-0.4083 |
0.0000 |
| O3 |
1.1778 |
0.4619 |
0.0000 |
|
0.3230 |
1.2232 |
0.0000 |
| O4 |
-0.9894 |
0.8387 |
0.0000 |
|
0.9472 |
-0.8862 |
0.0000 |
| H5 |
0.6354 |
-1.6055 |
0.0000 |
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-1.6680 |
0.4461 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.4137 |
1.2174 |
1.2034 |
1.8704 |
| O2 |
1.4137 |
| 2.2287 |
2.1951 |
0.9764 |
| O3 |
1.2174 |
2.2287 |
| 2.1998 |
2.1373 |
| O4 |
1.2034 |
2.1951 |
2.1998 |
| 2.9350 |
| H5 |
1.8704 |
0.9764 |
2.1373 |
2.9350 |
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Maximum atom distance is 2.9350Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
115.583 |
|
O2 |
N1 |
O4 |
113.778 |
|
O3 |
N1 |
O4 |
130.639 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
101.417 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.