|
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
B1B95/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.1511 |
0.0000 |
|
0.1505 |
0.0136 |
0.0000 |
O2 |
-0.2754 |
-1.2168 |
0.0000 |
|
-1.1872 |
-0.3835 |
0.0000 |
O3 |
1.1642 |
0.4464 |
0.0000 |
|
0.3401 |
1.1995 |
0.0000 |
O4 |
-0.9645 |
0.8406 |
0.0000 |
|
0.9238 |
-0.8852 |
0.0000 |
H5 |
0.6056 |
-1.6190 |
0.0000 |
|
-1.6668 |
0.4579 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
O2 |
O3 |
O4 |
H5 |
N1 |
|
1.3954 |
1.2010 |
1.1856 |
1.8708 |
O2 |
1.3954 |
| 2.1997 |
2.1698 |
0.9684 |
O3 |
1.2010 |
2.1997 |
| 2.1649 |
2.1395 |
O4 |
1.1856 |
2.1698 |
2.1649 |
| 2.9180 |
H5 |
1.8708 |
0.9684 |
2.1395 |
2.9180 |
|
Maximum atom distance is 2.9180Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
N1 |
O3 |
115.613 |
|
O2 |
N1 |
O4 |
114.176 |
O3 |
N1 |
O4 |
130.210 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
O2 |
H5 |
103.152 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.