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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 SiHCl3 (Trichlorosilane)
1A1 C3V
1910171554
InChI=1S/Cl3HSi/c1-4(2)3/h4H INChIKey=ZDHXKXAHOVTTAH-UHFFFAOYSA-N
MP2=FULL/6-311G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.4965 |
|
0.0000 |
0.0000 |
0.4965 |
H2 |
0.0000 |
0.0000 |
1.9570 |
|
0.0000 |
0.0000 |
1.9570 |
Cl3 |
0.0000 |
1.9132 |
-0.1747 |
|
0.0000 |
1.9132 |
-0.1747 |
Cl4 |
1.6568 |
-0.9566 |
-0.1747 |
|
1.6568 |
-0.9566 |
-0.1747 |
Cl5 |
-1.6568 |
-0.9566 |
-0.1747 |
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-1.6568 |
-0.9566 |
-0.1747 |
Atom - Atom Distances (Å)
|
Si1 |
H2 |
Cl3 |
Cl4 |
Cl5 |
Si1 |
| 1.4605 |
2.0275 |
2.0275 |
2.0275 |
H2 |
1.4605 |
| 2.8643 |
2.8643 |
2.8643 |
Cl3 |
2.0275 |
2.8643 |
| 3.3137 |
3.3137 |
Cl4 |
2.0275 |
2.8643 |
3.3137 |
| 3.3137 |
Cl5 |
2.0275 |
2.8643 |
3.3137 |
3.3137 |
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Maximum atom distance is 3.3137Å
between atoms Cl4 and Cl5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl3 |
Si1 |
Cl4 |
109.610 |
|
Cl3 |
Si1 |
Cl5 |
109.610 |
Cl4 |
Si1 |
Cl5 |
109.610 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H2 |
Si1 |
Cl3 |
109.332 |
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H2 |
Si1 |
Cl4 |
109.332 |
H2 |
Si1 |
Cl5 |
109.332 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.