|
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 HOONO2 (peroxy nitric acid)
1A C1
1910171554
InChI=1S/HNO4/c2-1(3)5-4/h4H INChIKey=UUZZMWZGAZGXSF-UHFFFAOYSA-N
CID/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.5826 |
0.0716 |
0.0007 |
|
0.5834 |
0.0647 |
-0.0064 |
| O2 |
-0.5546 |
-0.7607 |
0.0908 |
|
-0.5623 |
-0.7548 |
0.0925 |
| O3 |
-1.7029 |
-0.0217 |
-0.1550 |
|
-1.7049 |
-0.0005 |
-0.1328 |
| O4 |
1.5783 |
-0.5756 |
-0.0335 |
|
1.5708 |
-0.5939 |
-0.0585 |
| O5 |
0.4058 |
1.2465 |
0.0098 |
|
0.4206 |
1.2415 |
0.0136 |
| H6 |
-1.8906 |
0.3914 |
0.6988 |
|
-1.8765 |
0.4083 |
0.7265 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
O5 |
H6 |
| N1 |
|
1.4121 |
2.2927 |
1.1880 |
1.1882 |
2.5896 |
| O2 |
1.4121 |
|
1.3876 |
2.1444 |
2.2266 |
1.8661 |
| O3 |
2.2927 |
1.3876 |
| 3.3298 |
2.4661 |
0.9669 |
| O4 |
1.1880 |
2.1444 |
3.3298 |
| 2.1672 |
3.6748 |
| O5 |
1.1882 |
2.2266 |
2.4661 |
2.1672 |
| 2.5454 |
| H6 |
2.5896 |
1.8661 |
0.9669 |
3.6748 |
2.5454 |
|
Maximum atom distance is 3.6748Å
between atoms O4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
O3 |
109.952 |
|
O2 |
N1 |
O4 |
110.832 |
|
O2 |
N1 |
O5 |
117.549 |
|
O4 |
N1 |
O5 |
131.579 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
O3 |
H6 |
103.401 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.