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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
MP2/STO-3G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.8353 |
|
0.8353 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.8941 |
-0.3936 |
|
-0.3936 |
0.0000 |
1.8941 |
Si3 |
0.0000 |
-1.8941 |
-0.3936 |
|
-0.3936 |
0.0000 |
-1.8941 |
H4 |
1.1518 |
0.0000 |
1.7009 |
|
1.7009 |
1.1518 |
0.0000 |
H5 |
-1.1518 |
0.0000 |
1.7009 |
|
1.7009 |
-1.1518 |
0.0000 |
H6 |
0.0000 |
3.0623 |
0.4458 |
|
0.4458 |
0.0000 |
3.0623 |
H7 |
0.0000 |
-3.0623 |
0.4458 |
|
0.4458 |
0.0000 |
-3.0623 |
H8 |
1.1601 |
1.9646 |
-1.2417 |
|
-1.2417 |
1.1601 |
1.9646 |
H9 |
-1.1601 |
1.9646 |
-1.2417 |
|
-1.2417 |
-1.1601 |
1.9646 |
H10 |
-1.1601 |
-1.9646 |
-1.2417 |
|
-1.2417 |
-1.1601 |
-1.9646 |
H11 |
1.1601 |
-1.9646 |
-1.2417 |
|
-1.2417 |
1.1601 |
-1.9646 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.2579 |
2.2579 |
1.4408 |
1.4408 |
3.0869 |
3.0869 |
3.0854 |
3.0854 |
3.0854 |
3.0854 |
Si2 |
2.2579 |
| 3.7882 |
3.0498 |
3.0498 |
1.4385 |
5.0270 |
1.4388 |
1.4388 |
4.1176 |
4.1176 |
Si3 |
2.2579 |
3.7882 |
| 3.0498 |
3.0498 |
5.0270 |
1.4385 |
4.1176 |
4.1176 |
1.4388 |
1.4388 |
H4 |
1.4408 |
3.0498 |
3.0498 |
| 2.3036 |
3.5042 |
3.5042 |
3.5382 |
4.2265 |
4.2265 |
3.5382 |
H5 |
1.4408 |
3.0498 |
3.0498 |
2.3036 |
| 3.5042 |
3.5042 |
4.2265 |
3.5382 |
3.5382 |
4.2265 |
H6 |
3.0869 |
1.4385 |
5.0270 |
3.5042 |
3.5042 |
| 6.1245 |
2.3234 |
2.3234 |
5.4280 |
5.4280 |
H7 |
3.0869 |
5.0270 |
1.4385 |
3.5042 |
3.5042 |
6.1245 |
| 5.4280 |
5.4280 |
2.3234 |
2.3234 |
H8 |
3.0854 |
1.4388 |
4.1176 |
3.5382 |
4.2265 |
2.3234 |
5.4280 |
| 2.3203 |
4.5632 |
3.9293 |
H9 |
3.0854 |
1.4388 |
4.1176 |
4.2265 |
3.5382 |
2.3234 |
5.4280 |
2.3203 |
| 3.9293 |
4.5632 |
H10 |
3.0854 |
4.1176 |
1.4388 |
4.2265 |
3.5382 |
5.4280 |
2.3234 |
4.5632 |
3.9293 |
| 2.3203 |
H11 |
3.0854 |
4.1176 |
1.4388 |
3.5382 |
4.2265 |
5.4280 |
2.3234 |
3.9293 |
4.5632 |
2.3203 |
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Maximum atom distance is 6.1245Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
114.046 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
111.321 |
|
S1 |
S2 |
H8 |
111.220 |
S1 |
S2 |
H9 |
111.220 |
|
S1 |
S3 |
H7 |
111.321 |
S1 |
S3 |
H10 |
111.220 |
|
S1 |
S3 |
H11 |
111.220 |
S2 |
S1 |
H4 |
109.086 |
|
S2 |
S1 |
H5 |
109.086 |
S3 |
S1 |
H4 |
109.086 |
|
S3 |
S1 |
H5 |
109.086 |
H4 |
S1 |
H5 |
106.152 |
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H6 |
S2 |
H8 |
107.707 |
H6 |
S2 |
H9 |
107.707 |
|
H7 |
S3 |
H10 |
107.707 |
H7 |
S3 |
H11 |
107.707 |
|
H8 |
S2 |
H9 |
107.479 |
H10 |
S3 |
H11 |
107.479 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.