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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
wB97X-D/aug-cc-pV(T+d)Z
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.9044 |
|
0.9044 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9256 |
-0.4241 |
|
-0.4241 |
0.0000 |
1.9256 |
Si3 |
0.0000 |
-1.9256 |
-0.4241 |
|
-0.4241 |
0.0000 |
-1.9256 |
H4 |
1.2003 |
0.0000 |
1.7780 |
|
1.7780 |
1.2003 |
0.0000 |
H5 |
-1.2003 |
0.0000 |
1.7780 |
|
1.7780 |
-1.2003 |
0.0000 |
H6 |
0.0000 |
3.1503 |
0.4095 |
|
0.4095 |
0.0000 |
3.1503 |
H7 |
0.0000 |
-3.1503 |
0.4095 |
|
0.4095 |
0.0000 |
-3.1503 |
H8 |
1.2022 |
1.9410 |
-1.2905 |
|
-1.2905 |
1.2022 |
1.9410 |
H9 |
-1.2022 |
1.9410 |
-1.2905 |
|
-1.2905 |
-1.2022 |
1.9410 |
H10 |
-1.2022 |
-1.9410 |
-1.2905 |
|
-1.2905 |
-1.2022 |
-1.9410 |
H11 |
1.2022 |
-1.9410 |
-1.2905 |
|
-1.2905 |
1.2022 |
-1.9410 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3394 |
2.3394 |
1.4845 |
1.4845 |
3.1890 |
3.1890 |
3.1670 |
3.1670 |
3.1670 |
3.1670 |
Si2 |
2.3394 |
| 3.8513 |
3.1619 |
3.1619 |
1.4815 |
5.1440 |
1.4820 |
1.4820 |
4.1408 |
4.1408 |
Si3 |
2.3394 |
3.8513 |
| 3.1619 |
3.1619 |
5.1440 |
1.4815 |
4.1408 |
4.1408 |
1.4820 |
1.4820 |
H4 |
1.4845 |
3.1619 |
3.1619 |
| 2.4006 |
3.6384 |
3.6384 |
3.6308 |
4.3537 |
4.3537 |
3.6308 |
H5 |
1.4845 |
3.1619 |
3.1619 |
2.4006 |
| 3.6384 |
3.6384 |
4.3537 |
3.6308 |
3.6308 |
4.3537 |
H6 |
3.1890 |
1.4815 |
5.1440 |
3.6384 |
3.6384 |
| 6.3007 |
2.4079 |
2.4079 |
5.5006 |
5.5006 |
H7 |
3.1890 |
5.1440 |
1.4815 |
3.6384 |
3.6384 |
6.3007 |
| 5.5006 |
5.5006 |
2.4079 |
2.4079 |
H8 |
3.1670 |
1.4820 |
4.1408 |
3.6308 |
4.3537 |
2.4079 |
5.5006 |
| 2.4044 |
4.5662 |
3.8819 |
H9 |
3.1670 |
1.4820 |
4.1408 |
4.3537 |
3.6308 |
2.4079 |
5.5006 |
2.4044 |
| 3.8819 |
4.5662 |
H10 |
3.1670 |
4.1408 |
1.4820 |
4.3537 |
3.6308 |
5.5006 |
2.4079 |
4.5662 |
3.8819 |
| 2.4044 |
H11 |
3.1670 |
4.1408 |
1.4820 |
3.6308 |
4.3537 |
5.5006 |
2.4079 |
3.8819 |
4.5662 |
2.4044 |
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Maximum atom distance is 6.3007Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
110.798 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
111.157 |
|
S1 |
S2 |
H8 |
109.907 |
S1 |
S2 |
H9 |
109.907 |
|
S1 |
S3 |
H7 |
111.157 |
S1 |
S3 |
H10 |
109.907 |
|
S1 |
S3 |
H11 |
109.907 |
S2 |
S1 |
H4 |
109.522 |
|
S2 |
S1 |
H5 |
109.522 |
S3 |
S1 |
H4 |
109.522 |
|
S3 |
S1 |
H5 |
109.522 |
H4 |
S1 |
H5 |
107.904 |
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H6 |
S2 |
H8 |
108.688 |
H6 |
S2 |
H9 |
108.688 |
|
H7 |
S3 |
H10 |
108.688 |
H7 |
S3 |
H11 |
108.688 |
|
H8 |
S2 |
H9 |
108.434 |
H10 |
S3 |
H11 |
108.434 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.