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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
mPW1PW91/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.6038 |
0.0772 |
-0.0020 |
|
0.6045 |
0.0708 |
-0.0097 |
| O2 |
-0.5859 |
-0.7726 |
0.0529 |
|
-0.5934 |
-0.7667 |
0.0554 |
| O3 |
-1.7146 |
-0.0002 |
-0.1325 |
|
-1.7161 |
0.0190 |
-0.1090 |
| O4 |
1.5859 |
-0.5896 |
-0.0120 |
|
1.5792 |
-0.6062 |
-0.0380 |
| O5 |
0.4218 |
1.2493 |
-0.0001 |
|
0.4352 |
1.2448 |
0.0031 |
| H6 |
-1.8850 |
0.3639 |
0.7476 |
|
-1.8706 |
0.3784 |
0.7760 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
O5 |
H6 |
| N1 |
|
1.4630 |
2.3233 |
1.1871 |
1.1862 |
2.6150 |
| O2 |
1.4630 |
|
1.3802 |
2.1805 |
2.2598 |
1.8607 |
| O3 |
2.3233 |
1.3802 |
| 3.3549 |
2.4785 |
0.9676 |
| O4 |
1.1871 |
2.1805 |
3.3549 |
| 2.1764 |
3.6788 |
| O5 |
1.1862 |
2.2598 |
2.4785 |
2.1764 |
| 2.5816 |
| H6 |
2.6150 |
1.8607 |
0.9676 |
3.6788 |
2.5816 |
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Maximum atom distance is 3.6788Å
between atoms O4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
O3 |
109.565 |
|
O2 |
N1 |
O4 |
110.296 |
|
O2 |
N1 |
O5 |
116.690 |
|
O4 |
N1 |
O5 |
132.992 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
O3 |
H6 |
103.442 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.