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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 HOONO2 (peroxy nitric acid)
1A C1
1910171554
InChI=1S/HNO4/c2-1(3)5-4/h4H INChIKey=UUZZMWZGAZGXSF-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.6500 |
0.0813 |
-0.0024 |
|
-0.6507 |
-0.0755 |
0.0062 |
| O2 |
-0.6577 |
-0.8037 |
0.0379 |
|
0.6654 |
0.7975 |
0.0332 |
| O3 |
-1.7657 |
0.0411 |
-0.1296 |
|
1.7633 |
-0.0561 |
-0.1545 |
| O4 |
1.6295 |
-0.6247 |
-0.0052 |
|
-1.6237 |
0.6393 |
0.0211 |
| O5 |
0.4688 |
1.2742 |
-0.0005 |
|
-0.4803 |
-1.2700 |
-0.0010 |
| H6 |
-1.9495 |
0.3356 |
0.7956 |
|
1.9573 |
-0.3575 |
0.7664 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
O5 |
H6 |
| N1 |
|
1.5796 |
2.4194 |
1.2074 |
1.2066 |
2.7311 |
| O2 |
1.5796 |
|
1.4033 |
2.2947 |
2.3640 |
1.8817 |
| O3 |
2.4194 |
1.4033 |
| 3.4621 |
2.5555 |
0.9882 |
| O4 |
1.2074 |
2.2947 |
3.4621 |
| 2.2256 |
3.7911 |
| O5 |
1.2066 |
2.3640 |
2.5555 |
2.2256 |
| 2.7135 |
| H6 |
2.7311 |
1.8817 |
0.9882 |
3.7911 |
2.7135 |
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Maximum atom distance is 3.7911Å
between atoms O4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
O3 |
108.262 |
|
O2 |
N1 |
O4 |
110.126 |
|
O2 |
N1 |
O5 |
115.437 |
|
O4 |
N1 |
O5 |
134.422 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
O3 |
H6 |
102.386 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.