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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
HF/aug-cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Si1 |
0.0000 |
0.0000 |
0.8987 |
|
0.8987 |
0.0000 |
0.0000 |
| Si2 |
0.0000 |
1.9686 |
-0.4231 |
|
-0.4231 |
0.0000 |
1.9686 |
| Si3 |
0.0000 |
-1.9686 |
-0.4231 |
|
-0.4231 |
0.0000 |
-1.9686 |
| H4 |
1.1993 |
0.0000 |
1.7734 |
|
1.7734 |
1.1993 |
0.0000 |
| H5 |
-1.1993 |
0.0000 |
1.7734 |
|
1.7734 |
-1.1993 |
0.0000 |
| H6 |
0.0000 |
3.1749 |
0.4358 |
|
0.4358 |
0.0000 |
3.1749 |
| H7 |
0.0000 |
-3.1749 |
0.4358 |
|
0.4358 |
0.0000 |
-3.1749 |
| H8 |
1.2020 |
2.0041 |
-1.2882 |
|
-1.2882 |
1.2020 |
2.0041 |
| H9 |
-1.2020 |
2.0041 |
-1.2882 |
|
-1.2882 |
-1.2020 |
2.0041 |
| H10 |
-1.2020 |
-2.0041 |
-1.2882 |
|
-1.2882 |
-1.2020 |
-2.0041 |
| H11 |
1.2020 |
-2.0041 |
-1.2882 |
|
-1.2882 |
1.2020 |
-2.0041 |
Atom - Atom Distances (Å)
| |
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Si1 |
| 2.3712 |
2.3712 |
1.4844 |
1.4844 |
3.2084 |
3.2084 |
3.2006 |
3.2006 |
3.2006 |
3.2006 |
| Si2 |
2.3712 |
| 3.9373 |
3.1841 |
3.1841 |
1.4808 |
5.2147 |
1.4814 |
1.4814 |
4.2398 |
4.2398 |
| Si3 |
2.3712 |
3.9373 |
| 3.1841 |
3.1841 |
5.2147 |
1.4808 |
4.2398 |
4.2398 |
1.4814 |
1.4814 |
| H4 |
1.4844 |
3.1841 |
3.1841 |
| 2.3985 |
3.6479 |
3.6479 |
3.6592 |
4.3768 |
4.3768 |
3.6592 |
| H5 |
1.4844 |
3.1841 |
3.1841 |
2.3985 |
| 3.6479 |
3.6479 |
4.3768 |
3.6592 |
3.6592 |
4.3768 |
| H6 |
3.2084 |
1.4808 |
5.2147 |
3.6479 |
3.6479 |
| 6.3497 |
2.4058 |
2.4058 |
5.5891 |
5.5891 |
| H7 |
3.2084 |
5.2147 |
1.4808 |
3.6479 |
3.6479 |
6.3497 |
| 5.5891 |
5.5891 |
2.4058 |
2.4058 |
| H8 |
3.2006 |
1.4814 |
4.2398 |
3.6592 |
4.3768 |
2.4058 |
5.5891 |
| 2.4040 |
4.6738 |
4.0081 |
| H9 |
3.2006 |
1.4814 |
4.2398 |
4.3768 |
3.6592 |
2.4058 |
5.5891 |
2.4040 |
| 4.0081 |
4.6738 |
| H10 |
3.2006 |
4.2398 |
1.4814 |
4.3768 |
3.6592 |
5.5891 |
2.4058 |
4.6738 |
4.0081 |
| 2.4040 |
| H11 |
3.2006 |
4.2398 |
1.4814 |
3.6592 |
4.3768 |
5.5891 |
2.4058 |
4.0081 |
4.6738 |
2.4040 |
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Maximum atom distance is 6.3497Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
S1 |
S3 |
112.242 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
H6 |
110.666 |
|
S1 |
S2 |
H8 |
110.206 |
|
S1 |
S2 |
H9 |
110.206 |
|
S1 |
S3 |
H7 |
110.666 |
|
S1 |
S3 |
H10 |
110.206 |
|
S1 |
S3 |
H11 |
110.206 |
|
S2 |
S1 |
H4 |
109.177 |
|
S2 |
S1 |
H5 |
109.177 |
|
S3 |
S1 |
H4 |
109.177 |
|
S3 |
S1 |
H5 |
109.177 |
|
H4 |
S1 |
H5 |
107.787 |
|
H6 |
S2 |
H8 |
108.619 |
|
H6 |
S2 |
H9 |
108.619 |
|
H7 |
S3 |
H10 |
108.619 |
|
H7 |
S3 |
H11 |
108.619 |
|
H8 |
S2 |
H9 |
108.467 |
|
H10 |
S3 |
H11 |
108.467 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.