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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 HNO (Nitrosyl hydride)
1A' CS
1910171554
InChI=1S/HNO/c1-2/h1H INChIKey=ODUCDPQEXGNKDN-UHFFFAOYSA-N
B3LYPultrafine/6-311+G(3df,2p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.9418 |
0.9209 |
0.0000 |
|
1.0013 |
-0.8558 |
0.0000 |
| N2 |
0.0628 |
0.5769 |
0.0000 |
|
0.5690 |
0.1140 |
0.0000 |
| O3 |
0.0628 |
-0.6199 |
0.0000 |
|
-0.6230 |
0.0072 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
O3 |
| H1 |
|
1.0618 |
1.8393 |
| N2 |
1.0618 |
|
1.1968 |
| O3 |
1.8393 |
1.1968 |
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Maximum atom distance is 1.8393Å
between atoms H1 and O3.
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 |
|
H1 |
N2 |
O3 |
108.902 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.