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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for NOH (Hydroxyimidogen)
3A" CS
1910171554
InChI=1S/HNO/c1-2/h2H INChIKey=JSGZKHJWRITPII-UHFFFAOYSA-N
B2PLYP=FULLultrafine/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0577 |
0.7690 |
0.0000 |
|
0.7711 |
0.0091 |
0.0000 |
| O2 |
0.0577 |
-0.5633 |
0.0000 |
|
-0.5585 |
0.0931 |
0.0000 |
| H3 |
-0.8652 |
-0.8764 |
0.0000 |
|
-0.9292 |
-0.8082 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
H3 |
| N1 |
|
1.3323 |
1.8865 |
| O2 |
1.3323 |
|
0.9745 |
| H3 |
1.8865 |
0.9745 |
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Maximum atom distance is 1.8865Å
between atoms N1 and H3.
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 |
|
N1 |
O2 |
H3 |
108.741 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.