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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for (peroxy nitric acid)
1A C1
1910171554
InChI=1S/HNO4/c2-1(3)5-4/h4H INChIKey=UUZZMWZGAZGXSF-UHFFFAOYSA-N
HF_cp/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| N1 |
0.5681 |
0.0633 |
0.0017 |
| O2 |
-0.5441 |
-0.7313 |
0.0883 |
| O3 |
-1.6796 |
-0.0262 |
-0.1480 |
| O4 |
1.5456 |
-0.5700 |
-0.0314 |
| O5 |
0.4143 |
1.2197 |
0.0064 |
| H6 |
-1.8660 |
0.4187 |
0.6669 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
O5 |
H6 |
| N1 |
|
1.3695 |
2.2545 |
1.1652 |
1.1666 |
2.5482 |
| O2 |
1.3695 |
|
1.3574 |
2.0993 |
2.1752 |
1.8452 |
| O3 |
2.2545 |
1.3574 |
| 3.2728 |
2.4414 |
0.9470 |
| O4 |
1.1652 |
2.0993 |
3.2728 |
| 2.1176 |
3.6199 |
| O5 |
1.1666 |
2.1752 |
2.4414 |
2.1176 |
| 2.5055 |
| H6 |
2.5482 |
1.8452 |
0.9470 |
3.6199 |
2.5055 |
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Maximum atom distance is 3.6199Å
between atoms O4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.