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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/LANL2DZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Si1 |
0.0000 |
0.0000 |
0.8802 |
|
0.8802 |
0.0000 |
0.0000 |
| Si2 |
0.0000 |
1.9492 |
-0.4150 |
|
-0.4150 |
0.0000 |
1.9492 |
| Si3 |
0.0000 |
-1.9492 |
-0.4150 |
|
-0.4150 |
0.0000 |
-1.9492 |
| H4 |
1.1918 |
0.0000 |
1.7506 |
|
1.7506 |
1.1918 |
0.0000 |
| H5 |
-1.1918 |
0.0000 |
1.7506 |
|
1.7506 |
-1.1918 |
0.0000 |
| H6 |
0.0000 |
3.1436 |
0.4493 |
|
0.4493 |
0.0000 |
3.1436 |
| H7 |
0.0000 |
-3.1436 |
0.4493 |
|
0.4493 |
0.0000 |
-3.1436 |
| H8 |
1.1969 |
1.9830 |
-1.2756 |
|
-1.2756 |
1.1969 |
1.9830 |
| H9 |
-1.1969 |
1.9830 |
-1.2756 |
|
-1.2756 |
-1.1969 |
1.9830 |
| H10 |
-1.1969 |
-1.9830 |
-1.2756 |
|
-1.2756 |
-1.1969 |
-1.9830 |
| H11 |
1.1969 |
-1.9830 |
-1.2756 |
|
-1.2756 |
1.1969 |
-1.9830 |
Atom - Atom Distances (Å)
| |
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Si1 |
| 2.3402 |
2.3402 |
1.4758 |
1.4758 |
3.1730 |
3.1730 |
3.1642 |
3.1642 |
3.1642 |
3.1642 |
| Si2 |
2.3402 |
| 3.8983 |
3.1479 |
3.1479 |
1.4743 |
5.1655 |
1.4746 |
1.4746 |
4.1994 |
4.1994 |
| Si3 |
2.3402 |
3.8983 |
| 3.1479 |
3.1479 |
5.1655 |
1.4743 |
4.1994 |
4.1994 |
1.4746 |
1.4746 |
| H4 |
1.4758 |
3.1479 |
3.1479 |
| 2.3835 |
3.6050 |
3.6050 |
3.6181 |
4.3354 |
4.3354 |
3.6181 |
| H5 |
1.4758 |
3.1479 |
3.1479 |
2.3835 |
| 3.6050 |
3.6050 |
4.3354 |
3.6181 |
3.6181 |
4.3354 |
| H6 |
3.1730 |
1.4743 |
5.1655 |
3.6050 |
3.6050 |
| 6.2871 |
2.3989 |
2.3989 |
5.5398 |
5.5398 |
| H7 |
3.1730 |
5.1655 |
1.4743 |
3.6050 |
3.6050 |
6.2871 |
| 5.5398 |
5.5398 |
2.3989 |
2.3989 |
| H8 |
3.1642 |
1.4746 |
4.1994 |
3.6181 |
4.3354 |
2.3989 |
5.5398 |
| 2.3938 |
4.6325 |
3.9661 |
| H9 |
3.1642 |
1.4746 |
4.1994 |
4.3354 |
3.6181 |
2.3989 |
5.5398 |
2.3938 |
| 3.9661 |
4.6325 |
| H10 |
3.1642 |
4.1994 |
1.4746 |
4.3354 |
3.6181 |
5.5398 |
2.3989 |
4.6325 |
3.9661 |
| 2.3938 |
| H11 |
3.1642 |
4.1994 |
1.4746 |
3.6181 |
4.3354 |
5.5398 |
2.3989 |
3.9661 |
4.6325 |
2.3938 |
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Maximum atom distance is 6.2871Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
S1 |
S3 |
112.795 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
H6 |
110.508 |
|
S1 |
S2 |
H8 |
110.008 |
|
S1 |
S2 |
H9 |
110.008 |
|
S1 |
S3 |
H7 |
110.508 |
|
S1 |
S3 |
H10 |
110.008 |
|
S1 |
S3 |
H11 |
110.008 |
|
S2 |
S1 |
H4 |
109.052 |
|
S2 |
S1 |
H5 |
109.052 |
|
S3 |
S1 |
H4 |
109.052 |
|
S3 |
S1 |
H5 |
109.052 |
|
H4 |
S1 |
H5 |
107.712 |
|
H6 |
S2 |
H8 |
108.877 |
|
H6 |
S2 |
H9 |
108.877 |
|
H7 |
S3 |
H10 |
108.877 |
|
H7 |
S3 |
H11 |
108.877 |
|
H8 |
S2 |
H9 |
108.521 |
|
H10 |
S3 |
H11 |
108.521 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.