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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 Si3H8 (trisilane)
1A1 C2V
1910171554
InChI=1S/H8Si3/c1-3-2/h3H2,1-2H3 INChIKey=VEDJZFSRVVQBIL-UHFFFAOYSA-N
B2PLYP=FULLultrafine/6-31G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.8953 |
|
0.8953 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9778 |
-0.4216 |
|
-0.4216 |
0.0000 |
1.9778 |
Si3 |
0.0000 |
-1.9778 |
-0.4216 |
|
-0.4216 |
0.0000 |
-1.9778 |
H4 |
1.2133 |
0.0000 |
1.7865 |
|
1.7865 |
1.2133 |
0.0000 |
H5 |
-1.2133 |
0.0000 |
1.7865 |
|
1.7865 |
-1.2133 |
0.0000 |
H6 |
0.0000 |
3.2013 |
0.4503 |
|
0.4503 |
0.0000 |
3.2013 |
H7 |
0.0000 |
-3.2013 |
0.4503 |
|
0.4503 |
0.0000 |
-3.2013 |
H8 |
1.2178 |
2.0174 |
-1.3012 |
|
-1.3012 |
1.2178 |
2.0174 |
H9 |
-1.2178 |
2.0174 |
-1.3012 |
|
-1.3012 |
-1.2178 |
2.0174 |
H10 |
-1.2178 |
-2.0174 |
-1.3012 |
|
-1.3012 |
-1.2178 |
-2.0174 |
H11 |
1.2178 |
-2.0174 |
-1.3012 |
|
-1.3012 |
1.2178 |
-2.0174 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3761 |
2.3761 |
1.5054 |
1.5054 |
3.2320 |
3.2320 |
3.2215 |
3.2215 |
3.2215 |
3.2215 |
Si2 |
2.3761 |
| 3.9557 |
3.2031 |
3.2031 |
1.5023 |
5.2520 |
1.5028 |
1.5028 |
4.2684 |
4.2684 |
Si3 |
2.3761 |
3.9557 |
| 3.2031 |
3.2031 |
5.2520 |
1.5023 |
4.2684 |
4.2684 |
1.5028 |
1.5028 |
H4 |
1.5054 |
3.2031 |
3.2031 |
| 2.4265 |
3.6750 |
3.6750 |
3.6884 |
4.4175 |
4.4175 |
3.6884 |
H5 |
1.5054 |
3.2031 |
3.2031 |
2.4265 |
| 3.6750 |
3.6750 |
4.4175 |
3.6884 |
3.6884 |
4.4175 |
H6 |
3.2320 |
1.5023 |
5.2520 |
3.6750 |
3.6750 |
| 6.4025 |
2.4397 |
2.4397 |
5.6379 |
5.6379 |
H7 |
3.2320 |
5.2520 |
1.5023 |
3.6750 |
3.6750 |
6.4025 |
| 5.6379 |
5.6379 |
2.4397 |
2.4397 |
H8 |
3.2215 |
1.5028 |
4.2684 |
3.6884 |
4.4175 |
2.4397 |
5.6379 |
| 2.4357 |
4.7130 |
4.0349 |
H9 |
3.2215 |
1.5028 |
4.2684 |
4.4175 |
3.6884 |
2.4397 |
5.6379 |
2.4357 |
| 4.0349 |
4.7130 |
H10 |
3.2215 |
4.2684 |
1.5028 |
4.4175 |
3.6884 |
5.6379 |
2.4397 |
4.7130 |
4.0349 |
| 2.4357 |
H11 |
3.2215 |
4.2684 |
1.5028 |
3.6884 |
4.4175 |
5.6379 |
2.4397 |
4.0349 |
4.7130 |
2.4357 |
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Maximum atom distance is 6.4025Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
112.687 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
110.869 |
|
S1 |
S2 |
H8 |
110.264 |
S1 |
S2 |
H9 |
110.264 |
|
S1 |
S3 |
H7 |
110.869 |
S1 |
S3 |
H10 |
110.264 |
|
S1 |
S3 |
H11 |
110.264 |
S2 |
S1 |
H4 |
109.153 |
|
S2 |
S1 |
H5 |
109.153 |
S3 |
S1 |
H4 |
109.153 |
|
S3 |
S1 |
H5 |
109.153 |
H4 |
S1 |
H5 |
107.401 |
|
H6 |
S2 |
H8 |
108.556 |
H6 |
S2 |
H9 |
108.556 |
|
H7 |
S3 |
H10 |
108.556 |
H7 |
S3 |
H11 |
108.556 |
|
H8 |
S2 |
H9 |
108.263 |
H10 |
S3 |
H11 |
108.263 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.