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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
mPW1PW91/STO-3G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.8305 |
|
0.0000 |
0.8305 |
0.0000 |
Si2 |
0.0000 |
1.8838 |
-0.3916 |
|
1.8838 |
-0.3916 |
0.0000 |
Si3 |
0.0000 |
-1.8838 |
-0.3916 |
|
-1.8838 |
-0.3916 |
0.0000 |
H4 |
1.1547 |
0.0000 |
1.6983 |
|
0.0000 |
1.6983 |
1.1547 |
H5 |
-1.1547 |
0.0000 |
1.6983 |
|
0.0000 |
1.6983 |
-1.1547 |
H6 |
0.0000 |
3.0538 |
0.4530 |
|
3.0538 |
0.4530 |
0.0000 |
H7 |
0.0000 |
-3.0538 |
0.4530 |
|
-3.0538 |
0.4530 |
0.0000 |
H8 |
1.1641 |
1.9558 |
-1.2414 |
|
1.9558 |
-1.2414 |
1.1641 |
H9 |
-1.1641 |
1.9558 |
-1.2414 |
|
1.9558 |
-1.2414 |
-1.1641 |
H10 |
-1.1641 |
-1.9558 |
-1.2414 |
|
-1.9558 |
-1.2414 |
-1.1641 |
H11 |
1.1641 |
-1.9558 |
-1.2414 |
|
-1.9558 |
-1.2414 |
1.1641 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.2455 |
2.2455 |
1.4444 |
1.4444 |
3.0770 |
3.0770 |
3.0778 |
3.0778 |
3.0778 |
3.0778 |
Si2 |
2.2455 |
| 3.7676 |
3.0413 |
3.0413 |
1.4430 |
5.0093 |
1.4431 |
1.4431 |
4.1012 |
4.1012 |
Si3 |
2.2455 |
3.7676 |
| 3.0413 |
3.0413 |
5.0093 |
1.4430 |
4.1012 |
4.1012 |
1.4431 |
1.4431 |
H4 |
1.4444 |
3.0413 |
3.0413 |
| 2.3095 |
3.4943 |
3.4943 |
3.5308 |
4.2242 |
4.2242 |
3.5308 |
H5 |
1.4444 |
3.0413 |
3.0413 |
2.3095 |
| 3.4943 |
3.4943 |
4.2242 |
3.5308 |
3.5308 |
4.2242 |
H6 |
3.0770 |
1.4430 |
5.0093 |
3.4943 |
3.4943 |
| 6.1076 |
2.3305 |
2.3305 |
5.4150 |
5.4150 |
H7 |
3.0770 |
5.0093 |
1.4430 |
3.4943 |
3.4943 |
6.1076 |
| 5.4150 |
5.4150 |
2.3305 |
2.3305 |
H8 |
3.0778 |
1.4431 |
4.1012 |
3.5308 |
4.2242 |
2.3305 |
5.4150 |
| 2.3282 |
4.5521 |
3.9117 |
H9 |
3.0778 |
1.4431 |
4.1012 |
4.2242 |
3.5308 |
2.3305 |
5.4150 |
2.3282 |
| 3.9117 |
4.5521 |
H10 |
3.0778 |
4.1012 |
1.4431 |
4.2242 |
3.5308 |
5.4150 |
2.3305 |
4.5521 |
3.9117 |
| 2.3282 |
H11 |
3.0778 |
4.1012 |
1.4431 |
3.5308 |
4.2242 |
5.4150 |
2.3305 |
3.9117 |
4.5521 |
2.3282 |
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Maximum atom distance is 6.1076Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
114.054 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
111.204 |
|
S1 |
S2 |
H8 |
111.246 |
S1 |
S2 |
H9 |
111.246 |
|
S1 |
S3 |
H7 |
111.204 |
S1 |
S3 |
H10 |
111.246 |
|
S1 |
S3 |
H11 |
111.246 |
S2 |
S1 |
H4 |
109.084 |
|
S2 |
S1 |
H5 |
109.084 |
S3 |
S1 |
H4 |
109.084 |
|
S3 |
S1 |
H5 |
109.084 |
H4 |
S1 |
H5 |
106.153 |
|
H6 |
S2 |
H8 |
107.708 |
H6 |
S2 |
H9 |
107.708 |
|
H7 |
S3 |
H10 |
107.708 |
H7 |
S3 |
H11 |
107.708 |
|
H8 |
S2 |
H9 |
107.546 |
H10 |
S3 |
H11 |
107.546 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.