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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 HNS (Sulfur imide)
1A' CS
1910171554
InChI=1S/HNS/c1-2/h1H INChIKey=GLBQVJGBPFPMMV-UHFFFAOYSA-N
B97D3/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0411 |
1.0490 |
0.0000 |
|
1.0453 |
0.0976 |
0.0000 |
S2 |
0.0411 |
-0.5453 |
0.0000 |
|
-0.5467 |
0.0116 |
0.0000 |
H3 |
-0.9443 |
1.3811 |
0.0000 |
|
1.4300 |
-0.8684 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
S2 |
H3 |
N1 |
| 1.5943 |
1.0398 |
S2 |
1.5943 |
| 2.1637 |
H3 |
1.0398 |
2.1637 |
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Maximum atom distance is 2.1637Å
between atoms S2 and H3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
N2 |
S1 |
H3 |
112.700 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.