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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 SiH2Cl2 (dichlorosilane)
1A1 C2V
1910171554
InChI=1S/Cl2H2Si/c1-3-2/h3H2 INChIKey=MROCJMGDEKINLD-UHFFFAOYSA-N
B2PLYP/6-31+G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.7649 |
|
0.7649 |
0.0000 |
0.0000 |
H2 |
-1.2242 |
0.0000 |
1.5755 |
|
1.5755 |
-1.2242 |
0.0000 |
H3 |
1.2242 |
0.0000 |
1.5755 |
|
1.5755 |
1.2242 |
0.0000 |
Cl4 |
0.0000 |
1.6890 |
-0.4076 |
|
-0.4076 |
0.0000 |
1.6890 |
Cl5 |
0.0000 |
-1.6890 |
-0.4076 |
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-0.4076 |
0.0000 |
-1.6890 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
H3 |
Cl4 |
Cl5 |
Si1 |
| 1.4683 |
1.4683 |
2.0561 |
2.0561 |
H2 |
1.4683 |
| 2.4483 |
2.8782 |
2.8782 |
H3 |
1.4683 |
2.4483 |
| 2.8782 |
2.8782 |
Cl4 |
2.0561 |
2.8782 |
2.8782 |
| 3.3780 |
Cl5 |
2.0561 |
2.8782 |
2.8782 |
3.3780 |
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Maximum atom distance is 3.3780Å
between atoms Cl4 and Cl5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl4 |
Si1 |
Cl5 |
110.465 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
Si1 |
H3 |
112.971 |
|
H2 |
Si1 |
Cl4 |
108.352 |
H2 |
Si1 |
Cl5 |
108.352 |
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H3 |
Si1 |
Cl4 |
108.352 |
H3 |
Si1 |
Cl5 |
108.352 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.