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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 HSiBr (monobromosilylene)
1A' CS
1910171554
InChI=1S/BrHSi/c1-2/h2H INChIKey=
B3PW91/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0312 |
1.6428 |
0.0000 |
|
1.6415 |
0.0722 |
0.0000 |
Br2 |
0.0312 |
-0.7071 |
0.0000 |
|
-0.7077 |
0.0136 |
0.0000 |
H3 |
-1.5295 |
1.7498 |
0.0000 |
|
1.7874 |
-1.4854 |
0.0000 |
Atom - Atom Distances (Å)
|
Si1 |
Br2 |
H3 |
Si1 |
| 2.3499 |
1.5644 |
Br2 |
2.3499 |
| 2.9107 |
H3 |
1.5644 |
2.9107 |
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Maximum atom distance is 2.9107Å
between atoms Br2 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 |
|
atom1 |
atom2 |
atom3 |
angle |
Br2 |
Si1 |
H3 |
93.922 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.