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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
TPSSh/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 |
0.8918 |
|
0.8918 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9510 |
-0.4196 |
|
-0.4196 |
0.0000 |
1.9510 |
Si3 |
0.0000 |
-1.9510 |
-0.4196 |
|
-0.4196 |
0.0000 |
-1.9510 |
H4 |
1.2007 |
0.0000 |
1.7719 |
|
1.7719 |
1.2007 |
0.0000 |
H5 |
-1.2007 |
0.0000 |
1.7719 |
|
1.7719 |
-1.2007 |
0.0000 |
H6 |
0.0000 |
3.1656 |
0.4361 |
|
0.4361 |
0.0000 |
3.1656 |
H7 |
0.0000 |
-3.1656 |
0.4361 |
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0.4361 |
0.0000 |
-3.1656 |
H8 |
1.2049 |
1.9865 |
-1.2880 |
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-1.2880 |
1.2049 |
1.9865 |
H9 |
-1.2049 |
1.9865 |
-1.2880 |
|
-1.2880 |
-1.2049 |
1.9865 |
H10 |
-1.2049 |
-1.9865 |
-1.2880 |
|
-1.2880 |
-1.2049 |
-1.9865 |
H11 |
1.2049 |
-1.9865 |
-1.2880 |
|
-1.2880 |
1.2049 |
-1.9865 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3508 |
2.3508 |
1.4887 |
1.4887 |
3.1982 |
3.1982 |
3.1859 |
3.1859 |
3.1859 |
3.1859 |
Si2 |
2.3508 |
| 3.9021 |
3.1703 |
3.1703 |
1.4858 |
5.1877 |
1.4857 |
1.4857 |
4.2084 |
4.2084 |
Si3 |
2.3508 |
3.9021 |
| 3.1703 |
3.1703 |
5.1877 |
1.4858 |
4.2084 |
4.2084 |
1.4857 |
1.4857 |
H4 |
1.4887 |
3.1703 |
3.1703 |
| 2.4014 |
3.6396 |
3.6396 |
3.6482 |
4.3699 |
4.3699 |
3.6482 |
H5 |
1.4887 |
3.1703 |
3.1703 |
2.4014 |
| 3.6396 |
3.6396 |
4.3699 |
3.6482 |
3.6482 |
4.3699 |
H6 |
3.1982 |
1.4858 |
5.1877 |
3.6396 |
3.6396 |
| 6.3312 |
2.4114 |
2.4114 |
5.5650 |
5.5650 |
H7 |
3.1982 |
5.1877 |
1.4858 |
3.6396 |
3.6396 |
6.3312 |
| 5.5650 |
5.5650 |
2.4114 |
2.4114 |
H8 |
3.1859 |
1.4857 |
4.2084 |
3.6482 |
4.3699 |
2.4114 |
5.5650 |
| 2.4099 |
4.6468 |
3.9731 |
H9 |
3.1859 |
1.4857 |
4.2084 |
4.3699 |
3.6482 |
2.4114 |
5.5650 |
2.4099 |
| 3.9731 |
4.6468 |
H10 |
3.1859 |
4.2084 |
1.4857 |
4.3699 |
3.6482 |
5.5650 |
2.4114 |
4.6468 |
3.9731 |
| 2.4099 |
H11 |
3.1859 |
4.2084 |
1.4857 |
3.6482 |
4.3699 |
5.5650 |
2.4114 |
3.9731 |
4.6468 |
2.4099 |
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Maximum atom distance is 6.3312Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
112.185 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
110.925 |
|
S1 |
S2 |
H8 |
110.237 |
S1 |
S2 |
H9 |
110.237 |
|
S1 |
S3 |
H7 |
110.925 |
S1 |
S3 |
H10 |
110.237 |
|
S1 |
S3 |
H11 |
110.237 |
S2 |
S1 |
H4 |
109.256 |
|
S2 |
S1 |
H5 |
109.256 |
S3 |
S1 |
H4 |
109.256 |
|
S3 |
S1 |
H5 |
109.256 |
H4 |
S1 |
H5 |
107.520 |
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H6 |
S2 |
H8 |
108.490 |
H6 |
S2 |
H9 |
108.490 |
|
H7 |
S3 |
H10 |
108.490 |
H7 |
S3 |
H11 |
108.490 |
|
H8 |
S2 |
H9 |
108.392 |
H10 |
S3 |
H11 |
108.392 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.