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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
B3PW91/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 |
0.8931 |
|
0.8931 |
0.0000 |
0.0000 |
| Si2 |
0.0000 |
1.9459 |
-0.4202 |
|
-0.4202 |
0.0000 |
1.9459 |
| Si3 |
0.0000 |
-1.9459 |
-0.4202 |
|
-0.4202 |
0.0000 |
-1.9459 |
| H4 |
1.2045 |
0.0000 |
1.7738 |
|
1.7738 |
1.2045 |
0.0000 |
| H5 |
-1.2045 |
0.0000 |
1.7738 |
|
1.7738 |
-1.2045 |
0.0000 |
| H6 |
0.0000 |
3.1636 |
0.4370 |
|
0.4370 |
0.0000 |
3.1636 |
| H7 |
0.0000 |
-3.1636 |
0.4370 |
|
0.4370 |
0.0000 |
-3.1636 |
| H8 |
1.2082 |
1.9785 |
-1.2900 |
|
-1.2900 |
1.2082 |
1.9785 |
| H9 |
-1.2082 |
1.9785 |
-1.2900 |
|
-1.2900 |
-1.2082 |
1.9785 |
| H10 |
-1.2082 |
-1.9785 |
-1.2900 |
|
-1.2900 |
-1.2082 |
-1.9785 |
| H11 |
1.2082 |
-1.9785 |
-1.2900 |
|
-1.2900 |
1.2082 |
-1.9785 |
Atom - Atom Distances (Å)
| |
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Si1 |
| 2.3476 |
2.3476 |
1.4922 |
1.4922 |
3.1963 |
3.1963 |
3.1844 |
3.1844 |
3.1844 |
3.1844 |
| Si2 |
2.3476 |
| 3.8918 |
3.1703 |
3.1703 |
1.4892 |
5.1809 |
1.4891 |
1.4891 |
4.1973 |
4.1973 |
| Si3 |
2.3476 |
3.8918 |
| 3.1703 |
3.1703 |
5.1809 |
1.4892 |
4.1973 |
4.1973 |
1.4891 |
1.4891 |
| H4 |
1.4922 |
3.1703 |
3.1703 |
| 2.4091 |
3.6396 |
3.6396 |
3.6472 |
4.3730 |
4.3730 |
3.6472 |
| H5 |
1.4922 |
3.1703 |
3.1703 |
2.4091 |
| 3.6396 |
3.6396 |
4.3730 |
3.6472 |
3.6472 |
4.3730 |
| H6 |
3.1963 |
1.4892 |
5.1809 |
3.6396 |
3.6396 |
| 6.3272 |
2.4180 |
2.4180 |
5.5573 |
5.5573 |
| H7 |
3.1963 |
5.1809 |
1.4892 |
3.6396 |
3.6396 |
6.3272 |
| 5.5573 |
5.5573 |
2.4180 |
2.4180 |
| H8 |
3.1844 |
1.4891 |
4.1973 |
3.6472 |
4.3730 |
2.4180 |
5.5573 |
| 2.4163 |
4.6364 |
3.9570 |
| H9 |
3.1844 |
1.4891 |
4.1973 |
4.3730 |
3.6472 |
2.4180 |
5.5573 |
2.4163 |
| 3.9570 |
4.6364 |
| H10 |
3.1844 |
4.1973 |
1.4891 |
4.3730 |
3.6472 |
5.5573 |
2.4180 |
4.6364 |
3.9570 |
| 2.4163 |
| H11 |
3.1844 |
4.1973 |
1.4891 |
3.6472 |
4.3730 |
5.5573 |
2.4180 |
3.9570 |
4.6364 |
2.4163 |
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Maximum atom distance is 6.3272Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
S1 |
S3 |
111.968 |
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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 |
110.179 |
|
S1 |
S2 |
H9 |
110.179 |
|
S1 |
S3 |
H7 |
110.841 |
|
S1 |
S3 |
H10 |
110.179 |
|
S1 |
S3 |
H11 |
110.179 |
|
S2 |
S1 |
H4 |
109.280 |
|
S2 |
S1 |
H5 |
109.280 |
|
S3 |
S1 |
H4 |
109.280 |
|
S3 |
S1 |
H5 |
109.280 |
|
H4 |
S1 |
H5 |
107.654 |
|
H6 |
S2 |
H8 |
108.562 |
|
H6 |
S2 |
H9 |
108.562 |
|
H7 |
S3 |
H10 |
108.562 |
|
H7 |
S3 |
H11 |
108.562 |
|
H8 |
S2 |
H9 |
108.455 |
|
H10 |
S3 |
H11 |
108.455 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.