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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
BLYP/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 |
0.8899 |
|
0.8899 |
0.0000 |
0.0000 |
| Si2 |
0.0000 |
1.9699 |
-0.4193 |
|
-0.4193 |
0.0000 |
1.9699 |
| Si3 |
0.0000 |
-1.9699 |
-0.4193 |
|
-0.4193 |
0.0000 |
-1.9699 |
| H4 |
1.2035 |
0.0000 |
1.7749 |
|
1.7749 |
1.2035 |
0.0000 |
| H5 |
-1.2035 |
0.0000 |
1.7749 |
|
1.7749 |
-1.2035 |
0.0000 |
| H6 |
0.0000 |
3.1825 |
0.4472 |
|
0.4472 |
0.0000 |
3.1825 |
| H7 |
0.0000 |
-3.1825 |
0.4472 |
|
0.4472 |
0.0000 |
-3.1825 |
| H8 |
1.2081 |
2.0127 |
-1.2907 |
|
-1.2907 |
1.2081 |
2.0127 |
| H9 |
-1.2081 |
2.0127 |
-1.2907 |
|
-1.2907 |
-1.2081 |
2.0127 |
| H10 |
-1.2081 |
-2.0127 |
-1.2907 |
|
-1.2907 |
-1.2081 |
-2.0127 |
| H11 |
1.2081 |
-2.0127 |
-1.2907 |
|
-1.2907 |
1.2081 |
-2.0127 |
Atom - Atom Distances (Å)
| |
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Si1 |
| 2.3653 |
2.3653 |
1.4938 |
1.4938 |
3.2131 |
3.2131 |
3.2040 |
3.2040 |
3.2040 |
3.2040 |
| Si2 |
2.3653 |
| 3.9398 |
3.1849 |
3.1849 |
1.4904 |
5.2248 |
1.4902 |
1.4902 |
4.2520 |
4.2520 |
| Si3 |
2.3653 |
3.9398 |
| 3.1849 |
3.1849 |
5.2248 |
1.4904 |
4.2520 |
4.2520 |
1.4902 |
1.4902 |
| H4 |
1.4938 |
3.1849 |
3.1849 |
| 2.4070 |
3.6523 |
3.6523 |
3.6672 |
4.3891 |
4.3891 |
3.6672 |
| H5 |
1.4938 |
3.1849 |
3.1849 |
2.4070 |
| 3.6523 |
3.6523 |
4.3891 |
3.6672 |
3.6672 |
4.3891 |
| H6 |
3.2131 |
1.4904 |
5.2248 |
3.6523 |
3.6523 |
| 6.3650 |
2.4183 |
2.4183 |
5.6098 |
5.6098 |
| H7 |
3.2131 |
5.2248 |
1.4904 |
3.6523 |
3.6523 |
6.3650 |
| 5.6098 |
5.6098 |
2.4183 |
2.4183 |
| H8 |
3.2040 |
1.4902 |
4.2520 |
3.6672 |
4.3891 |
2.4183 |
5.6098 |
| 2.4163 |
4.6949 |
4.0254 |
| H9 |
3.2040 |
1.4902 |
4.2520 |
4.3891 |
3.6672 |
2.4183 |
5.6098 |
2.4163 |
| 4.0254 |
4.6949 |
| H10 |
3.2040 |
4.2520 |
1.4902 |
4.3891 |
3.6672 |
5.6098 |
2.4183 |
4.6949 |
4.0254 |
| 2.4163 |
| H11 |
3.2040 |
4.2520 |
1.4902 |
3.6672 |
4.3891 |
5.6098 |
2.4183 |
4.0254 |
4.6949 |
2.4163 |
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Maximum atom distance is 6.3650Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
S1 |
S3 |
112.783 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
H6 |
110.841 |
|
S1 |
S2 |
H8 |
110.339 |
|
S1 |
S2 |
H9 |
110.339 |
|
S1 |
S3 |
H7 |
110.841 |
|
S1 |
S3 |
H10 |
110.339 |
|
S1 |
S3 |
H11 |
110.339 |
|
S2 |
S1 |
H4 |
109.142 |
|
S2 |
S1 |
H5 |
109.142 |
|
S3 |
S1 |
H4 |
109.142 |
|
S3 |
S1 |
H5 |
109.142 |
|
H4 |
S1 |
H5 |
107.343 |
|
H6 |
S2 |
H8 |
108.458 |
|
H6 |
S2 |
H9 |
108.458 |
|
H7 |
S3 |
H10 |
108.458 |
|
H7 |
S3 |
H11 |
108.458 |
|
H8 |
S2 |
H9 |
108.334 |
|
H10 |
S3 |
H11 |
108.334 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.