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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 HSiCl (Chlorosilylene)
1A' CS
1910171554
InChI=1S/ClHSi/c1-2/h2H INChIKey=DESGIDRJCLIWRS-UHFFFAOYSA-N
B3LYPultrafine/aug-cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0476 |
1.1151 |
0.0000 |
|
1.1160 |
0.0152 |
0.0000 |
Cl2 |
0.0476 |
-0.9914 |
0.0000 |
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-0.9896 |
0.0764 |
0.0000 |
H3 |
-1.4762 |
1.2434 |
0.0000 |
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1.1999 |
-1.5117 |
0.0000 |
Atom - Atom Distances (Å)
|
Si1 |
Cl2 |
H3 |
Si1 |
| 2.1065 |
1.5292 |
Cl2 |
2.1065 |
| 2.7049 |
H3 |
1.5292 |
2.7049 |
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Maximum atom distance is 2.7049Å
between atoms Cl2 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 |
Cl2 |
Si1 |
H3 |
94.813 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.