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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
B3LYPultrafine/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Si1 |
0.0000 |
0.0000 |
0.8896 |
|
0.8896 |
0.0000 |
0.0000 |
| Si2 |
0.0000 |
1.9537 |
-0.4188 |
|
-0.4188 |
0.0000 |
1.9537 |
| Si3 |
0.0000 |
-1.9537 |
-0.4188 |
|
-0.4188 |
0.0000 |
-1.9537 |
| H4 |
1.1993 |
0.0000 |
1.7674 |
|
1.7674 |
1.1993 |
0.0000 |
| H5 |
-1.1993 |
0.0000 |
1.7674 |
|
1.7674 |
-1.1993 |
0.0000 |
| H6 |
0.0000 |
3.1631 |
0.4396 |
|
0.4396 |
0.0000 |
3.1631 |
| H7 |
0.0000 |
-3.1631 |
0.4396 |
|
0.4396 |
0.0000 |
-3.1631 |
| H8 |
1.2030 |
1.9901 |
-1.2853 |
|
-1.2853 |
1.2030 |
1.9901 |
| H9 |
-1.2030 |
1.9901 |
-1.2853 |
|
-1.2853 |
-1.2030 |
1.9901 |
| H10 |
-1.2030 |
-1.9901 |
-1.2853 |
|
-1.2853 |
-1.2030 |
-1.9901 |
| H11 |
1.2030 |
-1.9901 |
-1.2853 |
|
-1.2853 |
1.2030 |
-1.9901 |
Atom - Atom Distances (Å)
| |
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Si1 |
| 2.3514 |
2.3514 |
1.4862 |
1.4862 |
3.1949 |
3.1949 |
3.1839 |
3.1839 |
3.1839 |
3.1839 |
| Si2 |
2.3514 |
| 3.9075 |
3.1678 |
3.1678 |
1.4830 |
5.1883 |
1.4830 |
1.4830 |
4.2132 |
4.2132 |
| Si3 |
2.3514 |
3.9075 |
| 3.1678 |
3.1678 |
5.1883 |
1.4830 |
4.2132 |
4.2132 |
1.4830 |
1.4830 |
| H4 |
1.4862 |
3.1678 |
3.1678 |
| 2.3986 |
3.6341 |
3.6341 |
3.6440 |
4.3646 |
4.3646 |
3.6440 |
| H5 |
1.4862 |
3.1678 |
3.1678 |
2.3986 |
| 3.6341 |
3.6341 |
4.3646 |
3.6440 |
3.6440 |
4.3646 |
| H6 |
3.1949 |
1.4830 |
5.1883 |
3.6341 |
3.6341 |
| 6.3261 |
2.4079 |
2.4079 |
5.5657 |
5.5657 |
| H7 |
3.1949 |
5.1883 |
1.4830 |
3.6341 |
3.6341 |
6.3261 |
| 5.5657 |
5.5657 |
2.4079 |
2.4079 |
| H8 |
3.1839 |
1.4830 |
4.2132 |
3.6440 |
4.3646 |
2.4079 |
5.5657 |
| 2.4060 |
4.6508 |
3.9801 |
| H9 |
3.1839 |
1.4830 |
4.2132 |
4.3646 |
3.6440 |
2.4079 |
5.5657 |
2.4060 |
| 3.9801 |
4.6508 |
| H10 |
3.1839 |
4.2132 |
1.4830 |
4.3646 |
3.6440 |
5.5657 |
2.4079 |
4.6508 |
3.9801 |
| 2.4060 |
| H11 |
3.1839 |
4.2132 |
1.4830 |
3.6440 |
4.3646 |
5.5657 |
2.4079 |
3.9801 |
4.6508 |
2.4060 |
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Maximum atom distance is 6.3261Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
S1 |
S3 |
112.380 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
H6 |
110.823 |
|
S1 |
S2 |
H8 |
110.209 |
|
S1 |
S2 |
H9 |
110.209 |
|
S1 |
S3 |
H7 |
110.823 |
|
S1 |
S3 |
H10 |
110.209 |
|
S1 |
S3 |
H11 |
110.209 |
|
S2 |
S1 |
H4 |
109.187 |
|
S2 |
S1 |
H5 |
109.187 |
|
S3 |
S1 |
H4 |
109.187 |
|
S3 |
S1 |
H5 |
109.187 |
|
H4 |
S1 |
H5 |
107.596 |
|
H6 |
S2 |
H8 |
108.554 |
|
H6 |
S2 |
H9 |
108.554 |
|
H7 |
S3 |
H10 |
108.554 |
|
H7 |
S3 |
H11 |
108.554 |
|
H8 |
S2 |
H9 |
108.428 |
|
H10 |
S3 |
H11 |
108.428 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.