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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=FULL/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 |
0.8330 |
|
0.0000 |
0.8330 |
0.0000 |
| Si2 |
0.0000 |
1.8922 |
-0.3927 |
|
1.8922 |
-0.3927 |
0.0000 |
| Si3 |
0.0000 |
-1.8922 |
-0.3927 |
|
-1.8922 |
-0.3927 |
0.0000 |
| H4 |
1.1525 |
0.0000 |
1.6995 |
|
0.0000 |
1.6995 |
1.1525 |
| H5 |
-1.1525 |
0.0000 |
1.6995 |
|
0.0000 |
1.6995 |
-1.1525 |
| H6 |
0.0000 |
3.0603 |
0.4496 |
|
3.0603 |
0.4496 |
0.0000 |
| H7 |
0.0000 |
-3.0603 |
0.4496 |
|
-3.0603 |
0.4496 |
0.0000 |
| H8 |
1.1615 |
1.9643 |
-1.2413 |
|
1.9643 |
-1.2413 |
1.1615 |
| H9 |
-1.1615 |
1.9643 |
-1.2413 |
|
1.9643 |
-1.2413 |
-1.1615 |
| H10 |
-1.1615 |
-1.9643 |
-1.2413 |
|
-1.9643 |
-1.2413 |
-1.1615 |
| H11 |
1.1615 |
-1.9643 |
-1.2413 |
|
-1.9643 |
-1.2413 |
1.1615 |
Atom - Atom Distances (Å)
| |
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| Si1 |
| 2.2544 |
2.2544 |
1.4420 |
1.4420 |
3.0842 |
3.0842 |
3.0838 |
3.0838 |
3.0838 |
3.0838 |
| Si2 |
2.2544 |
| 3.7844 |
3.0473 |
3.0473 |
1.4401 |
5.0236 |
1.4403 |
1.4403 |
4.1160 |
4.1160 |
| Si3 |
2.2544 |
3.7844 |
| 3.0473 |
3.0473 |
5.0236 |
1.4401 |
4.1160 |
4.1160 |
1.4403 |
1.4403 |
| H4 |
1.4420 |
3.0473 |
3.0473 |
| 2.3050 |
3.5009 |
3.5009 |
3.5365 |
4.2263 |
4.2263 |
3.5365 |
| H5 |
1.4420 |
3.0473 |
3.0473 |
2.3050 |
| 3.5009 |
3.5009 |
4.2263 |
3.5365 |
3.5365 |
4.2263 |
| H6 |
3.0842 |
1.4401 |
5.0236 |
3.5009 |
3.5009 |
| 6.1206 |
2.3257 |
2.3257 |
5.4272 |
5.4272 |
| H7 |
3.0842 |
5.0236 |
1.4401 |
3.5009 |
3.5009 |
6.1206 |
| 5.4272 |
5.4272 |
2.3257 |
2.3257 |
| H8 |
3.0838 |
1.4403 |
4.1160 |
3.5365 |
4.2263 |
2.3257 |
5.4272 |
| 2.3229 |
4.5640 |
3.9286 |
| H9 |
3.0838 |
1.4403 |
4.1160 |
4.2263 |
3.5365 |
2.3257 |
5.4272 |
2.3229 |
| 3.9286 |
4.5640 |
| H10 |
3.0838 |
4.1160 |
1.4403 |
4.2263 |
3.5365 |
5.4272 |
2.3257 |
4.5640 |
3.9286 |
| 2.3229 |
| H11 |
3.0838 |
4.1160 |
1.4403 |
3.5365 |
4.2263 |
5.4272 |
2.3257 |
3.9286 |
4.5640 |
2.3229 |
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Maximum atom distance is 6.1206Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
S1 |
S3 |
114.136 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
H6 |
111.275 |
|
S1 |
S2 |
H8 |
111.244 |
|
S1 |
S2 |
H9 |
111.244 |
|
S1 |
S3 |
H7 |
111.275 |
|
S1 |
S3 |
H10 |
111.244 |
|
S1 |
S3 |
H11 |
111.244 |
|
S2 |
S1 |
H4 |
109.070 |
|
S2 |
S1 |
H5 |
109.070 |
|
S3 |
S1 |
H4 |
109.070 |
|
S3 |
S1 |
H5 |
109.070 |
|
H4 |
S1 |
H5 |
106.120 |
|
H6 |
S2 |
H8 |
107.697 |
|
H6 |
S2 |
H9 |
107.697 |
|
H7 |
S3 |
H10 |
107.697 |
|
H7 |
S3 |
H11 |
107.697 |
|
H8 |
S2 |
H9 |
107.497 |
|
H10 |
S3 |
H11 |
107.497 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.