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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
B3LYPultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.6238 |
0.0786 |
-0.0014 |
|
-0.6247 |
-0.0711 |
0.0059 |
| O2 |
-0.6128 |
-0.7874 |
0.0555 |
|
0.6229 |
0.7795 |
0.0531 |
| O3 |
-1.7468 |
0.0179 |
-0.1383 |
|
1.7446 |
-0.0380 |
-0.1603 |
| O4 |
1.6081 |
-0.6066 |
-0.0148 |
|
-1.6007 |
0.6260 |
0.0094 |
| O5 |
0.4472 |
1.2639 |
0.0033 |
|
-0.4624 |
-1.2584 |
0.0005 |
| H6 |
-1.9328 |
0.3472 |
0.7638 |
|
1.9378 |
-0.3756 |
0.7372 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
O5 |
H6 |
| N1 |
|
1.5107 |
2.3754 |
1.1993 |
1.1984 |
2.6822 |
| O2 |
1.5107 |
|
1.4043 |
2.2293 |
2.3096 |
1.8792 |
| O3 |
2.3754 |
1.4043 |
| 3.4148 |
2.5271 |
0.9781 |
| O4 |
1.1993 |
2.2293 |
3.4148 |
| 2.2016 |
3.7489 |
| O5 |
1.1984 |
2.3096 |
2.5271 |
2.2016 |
| 2.6615 |
| H6 |
2.6822 |
1.8792 |
0.9781 |
3.7489 |
2.6615 |
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Maximum atom distance is 3.7489Å
between atoms O4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
O3 |
109.095 |
|
O2 |
N1 |
O4 |
110.164 |
|
O2 |
N1 |
O5 |
116.496 |
|
O4 |
N1 |
O5 |
133.319 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
O3 |
H6 |
102.670 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.