|
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=FULLultrafine/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1530 |
0.0000 |
|
0.1522 |
-0.0153 |
0.0000 |
| O2 |
-0.2642 |
-1.2357 |
0.0000 |
|
-1.2559 |
-0.1395 |
0.0000 |
| O3 |
1.1776 |
0.4676 |
0.0000 |
|
0.5829 |
1.1251 |
0.0000 |
| O4 |
-0.9922 |
0.8371 |
0.0000 |
|
0.7339 |
-1.0708 |
0.0000 |
| H5 |
0.6299 |
-1.6232 |
0.0000 |
|
-1.5522 |
0.7888 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.4136 |
1.2190 |
1.2052 |
1.8845 |
| O2 |
1.4136 |
| 2.2316 |
2.1970 |
0.9744 |
| O3 |
1.2190 |
2.2316 |
| 2.2011 |
2.1614 |
| O4 |
1.2052 |
2.1970 |
2.2011 |
| 2.9469 |
| H5 |
1.8845 |
0.9744 |
2.1614 |
2.9469 |
|
Maximum atom distance is 2.9469Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
115.729 |
|
O2 |
N1 |
O4 |
113.816 |
|
O3 |
N1 |
O4 |
130.454 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
102.662 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.