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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
PBE1PBE/6-31+G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.8888 |
|
0.8888 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9445 |
-0.4183 |
|
-0.4183 |
0.0000 |
1.9445 |
Si3 |
0.0000 |
-1.9445 |
-0.4183 |
|
-0.4183 |
0.0000 |
-1.9445 |
H4 |
1.2046 |
0.0000 |
1.7702 |
|
1.7702 |
1.2046 |
0.0000 |
H5 |
-1.2046 |
0.0000 |
1.7702 |
|
1.7702 |
-1.2046 |
0.0000 |
H6 |
0.0000 |
3.1609 |
0.4420 |
|
0.4420 |
0.0000 |
3.1609 |
H7 |
0.0000 |
-3.1609 |
0.4420 |
|
0.4420 |
0.0000 |
-3.1609 |
H8 |
1.2086 |
1.9781 |
-1.2889 |
|
-1.2889 |
1.2086 |
1.9781 |
H9 |
-1.2086 |
1.9781 |
-1.2889 |
|
-1.2889 |
-1.2086 |
1.9781 |
H10 |
-1.2086 |
-1.9781 |
-1.2889 |
|
-1.2889 |
-1.2086 |
-1.9781 |
H11 |
1.2086 |
-1.9781 |
-1.2889 |
|
-1.2889 |
1.2086 |
-1.9781 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3430 |
2.3430 |
1.4926 |
1.4926 |
3.1923 |
3.1923 |
3.1806 |
3.1806 |
3.1806 |
3.1806 |
Si2 |
2.3430 |
| 3.8891 |
3.1657 |
3.1657 |
1.4898 |
5.1774 |
1.4899 |
1.4899 |
4.1959 |
4.1959 |
Si3 |
2.3430 |
3.8891 |
| 3.1657 |
3.1657 |
5.1774 |
1.4898 |
4.1959 |
4.1959 |
1.4899 |
1.4899 |
H4 |
1.4926 |
3.1657 |
3.1657 |
| 2.4092 |
3.6340 |
3.6340 |
3.6429 |
4.3697 |
4.3697 |
3.6429 |
H5 |
1.4926 |
3.1657 |
3.1657 |
2.4092 |
| 3.6340 |
3.6340 |
4.3697 |
3.6429 |
3.6429 |
4.3697 |
H6 |
3.1923 |
1.4898 |
5.1774 |
3.6340 |
3.6340 |
| 6.3217 |
2.4199 |
2.4199 |
5.5557 |
5.5557 |
H7 |
3.1923 |
5.1774 |
1.4898 |
3.6340 |
3.6340 |
6.3217 |
| 5.5557 |
5.5557 |
2.4199 |
2.4199 |
H8 |
3.1806 |
1.4899 |
4.1959 |
3.6429 |
4.3697 |
2.4199 |
5.5557 |
| 2.4173 |
4.6362 |
3.9561 |
H9 |
3.1806 |
1.4899 |
4.1959 |
4.3697 |
3.6429 |
2.4199 |
5.5557 |
2.4173 |
| 3.9561 |
4.6362 |
H10 |
3.1806 |
4.1959 |
1.4899 |
4.3697 |
3.6429 |
5.5557 |
2.4199 |
4.6362 |
3.9561 |
| 2.4173 |
H11 |
3.1806 |
4.1959 |
1.4899 |
3.6429 |
4.3697 |
5.5557 |
2.4199 |
3.9561 |
4.6362 |
2.4173 |
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Maximum atom distance is 6.3217Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
112.182 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
110.821 |
|
S1 |
S2 |
H8 |
110.161 |
S1 |
S2 |
H9 |
110.161 |
|
S1 |
S3 |
H7 |
110.821 |
S1 |
S3 |
H10 |
110.161 |
|
S1 |
S3 |
H11 |
110.161 |
S2 |
S1 |
H4 |
109.233 |
|
S2 |
S1 |
H5 |
109.233 |
S3 |
S1 |
H4 |
109.233 |
|
S3 |
S1 |
H5 |
109.233 |
H4 |
S1 |
H5 |
107.618 |
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H6 |
S2 |
H8 |
108.605 |
H6 |
S2 |
H9 |
108.605 |
|
H7 |
S3 |
H10 |
108.605 |
H7 |
S3 |
H11 |
108.605 |
|
H8 |
S2 |
H9 |
108.426 |
H10 |
S3 |
H11 |
108.426 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.