|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for HNO3 (Nitric acid)
1A' CS
1910171554
InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4) INChIKey=GRYLNZFGIOXLOG-UHFFFAOYSA-N
B2PLYP=FULL/6-31+G**
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 |
0.0166 |
0.0000 |
| O2 |
-0.2684 |
-1.2360 |
0.0000 |
|
-1.1995 |
-0.4013 |
0.0000 |
| O3 |
1.1827 |
0.4645 |
0.0000 |
|
0.3331 |
1.2262 |
0.0000 |
| O4 |
-0.9921 |
0.8424 |
0.0000 |
|
0.9453 |
-0.8946 |
0.0000 |
| H5 |
0.6222 |
-1.6328 |
0.0000 |
|
-1.6908 |
0.4409 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.4139 |
1.2232 |
1.2085 |
1.8904 |
| O2 |
1.4139 |
| 2.2354 |
2.2008 |
0.9750 |
| O3 |
1.2232 |
2.2354 |
| 2.2074 |
2.1709 |
| O4 |
1.2085 |
2.2008 |
2.2074 |
| 2.9551 |
| H5 |
1.8904 |
0.9750 |
2.1709 |
2.9551 |
|
Maximum atom distance is 2.9551Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
115.730 |
|
O2 |
N1 |
O4 |
113.882 |
|
O3 |
N1 |
O4 |
130.387 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
103.074 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.