|
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
CCSD/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1450 |
0.0000 |
|
0.1423 |
0.0278 |
0.0000 |
| O2 |
-0.2793 |
-1.2059 |
0.0000 |
|
-1.1299 |
-0.5055 |
0.0000 |
| O3 |
1.1705 |
0.4370 |
0.0000 |
|
0.2043 |
1.2325 |
0.0000 |
| O4 |
-0.9666 |
0.8421 |
0.0000 |
|
1.0119 |
-0.7871 |
0.0000 |
| H5 |
0.6041 |
-1.6007 |
0.0000 |
|
-1.6869 |
0.2858 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.3795 |
1.2063 |
1.1918 |
1.8473 |
| O2 |
1.3795 |
| 2.1911 |
2.1602 |
0.9677 |
| O3 |
1.2063 |
2.1911 |
| 2.1752 |
2.1149 |
| O4 |
1.1918 |
2.1602 |
2.1752 |
| 2.9042 |
| H5 |
1.8473 |
0.9677 |
2.1149 |
2.9042 |
|
Maximum atom distance is 2.9042Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
115.687 |
|
O2 |
N1 |
O4 |
114.114 |
|
O3 |
N1 |
O4 |
130.199 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
102.400 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.