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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
B2PLYP/6-31G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.8867 |
|
0.8867 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9492 |
-0.4173 |
|
-0.4173 |
0.0000 |
1.9492 |
Si3 |
0.0000 |
-1.9492 |
-0.4173 |
|
-0.4173 |
0.0000 |
-1.9492 |
H4 |
1.1997 |
0.0000 |
1.7695 |
|
1.7695 |
1.1997 |
0.0000 |
H5 |
-1.1997 |
0.0000 |
1.7695 |
|
1.7695 |
-1.1997 |
0.0000 |
H6 |
0.0000 |
3.1627 |
0.4403 |
|
0.4403 |
0.0000 |
3.1627 |
H7 |
0.0000 |
-3.1627 |
0.4403 |
|
0.4403 |
0.0000 |
-3.1627 |
H8 |
1.2043 |
1.9871 |
-1.2875 |
|
-1.2875 |
1.2043 |
1.9871 |
H9 |
-1.2043 |
1.9871 |
-1.2875 |
|
-1.2875 |
-1.2043 |
1.9871 |
H10 |
-1.2043 |
-1.9871 |
-1.2875 |
|
-1.2875 |
-1.2043 |
-1.9871 |
H11 |
1.2043 |
-1.9871 |
-1.2875 |
|
-1.2875 |
1.2043 |
-1.9871 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3451 |
2.3451 |
1.4895 |
1.4895 |
3.1941 |
3.1941 |
3.1821 |
3.1821 |
3.1821 |
3.1821 |
Si2 |
2.3451 |
| 3.8984 |
3.1656 |
3.1656 |
1.4860 |
5.1834 |
1.4862 |
1.4862 |
4.2074 |
4.2074 |
Si3 |
2.3451 |
3.8984 |
| 3.1656 |
3.1656 |
5.1834 |
1.4860 |
4.2074 |
4.2074 |
1.4862 |
1.4862 |
H4 |
1.4895 |
3.1656 |
3.1656 |
| 2.3994 |
3.6344 |
3.6344 |
3.6461 |
4.3672 |
4.3672 |
3.6461 |
H5 |
1.4895 |
3.1656 |
3.1656 |
2.3994 |
| 3.6344 |
3.6344 |
4.3672 |
3.6461 |
3.6461 |
4.3672 |
H6 |
3.1941 |
1.4860 |
5.1834 |
3.6344 |
3.6344 |
| 6.3255 |
2.4120 |
2.4120 |
5.5639 |
5.5639 |
H7 |
3.1941 |
5.1834 |
1.4860 |
3.6344 |
3.6344 |
6.3255 |
| 5.5639 |
5.5639 |
2.4120 |
2.4120 |
H8 |
3.1821 |
1.4862 |
4.2074 |
3.6461 |
4.3672 |
2.4120 |
5.5639 |
| 2.4085 |
4.6471 |
3.9742 |
H9 |
3.1821 |
1.4862 |
4.2074 |
4.3672 |
3.6461 |
2.4120 |
5.5639 |
2.4085 |
| 3.9742 |
4.6471 |
H10 |
3.1821 |
4.2074 |
1.4862 |
4.3672 |
3.6461 |
5.5639 |
2.4120 |
4.6471 |
3.9742 |
| 2.4085 |
H11 |
3.1821 |
4.2074 |
1.4862 |
3.6461 |
4.3672 |
5.5639 |
2.4120 |
3.9742 |
4.6471 |
2.4085 |
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Maximum atom distance is 6.3255Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
112.439 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
110.972 |
|
S1 |
S2 |
H8 |
110.288 |
S1 |
S2 |
H9 |
110.288 |
|
S1 |
S3 |
H7 |
110.972 |
S1 |
S3 |
H10 |
110.288 |
|
S1 |
S3 |
H11 |
110.288 |
S2 |
S1 |
H4 |
109.242 |
|
S2 |
S1 |
H5 |
109.242 |
S3 |
S1 |
H4 |
109.242 |
|
S3 |
S1 |
H5 |
109.242 |
H4 |
S1 |
H5 |
107.300 |
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H6 |
S2 |
H8 |
108.486 |
H6 |
S2 |
H9 |
108.486 |
|
H7 |
S3 |
H10 |
108.486 |
H7 |
S3 |
H11 |
108.486 |
|
H8 |
S2 |
H9 |
108.244 |
H10 |
S3 |
H11 |
108.244 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.