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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
MP2=FULL/aug-cc-pVDZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.9355 |
|
0.9355 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9200 |
-0.4367 |
|
-0.4367 |
0.0000 |
1.9200 |
Si3 |
0.0000 |
-1.9200 |
-0.4367 |
|
-0.4367 |
0.0000 |
-1.9200 |
H4 |
1.2114 |
0.0000 |
1.8049 |
|
1.8049 |
1.2114 |
0.0000 |
H5 |
-1.2114 |
0.0000 |
1.8049 |
|
1.8049 |
-1.2114 |
0.0000 |
H6 |
0.0000 |
3.1700 |
0.3705 |
|
0.3705 |
0.0000 |
3.1700 |
H7 |
0.0000 |
-3.1700 |
0.3705 |
|
0.3705 |
0.0000 |
-3.1700 |
H8 |
1.2090 |
1.9037 |
-1.3050 |
|
-1.3050 |
1.2090 |
1.9037 |
H9 |
-1.2090 |
1.9037 |
-1.3050 |
|
-1.3050 |
-1.2090 |
1.9037 |
H10 |
-1.2090 |
-1.9037 |
-1.3050 |
|
-1.3050 |
-1.2090 |
-1.9037 |
H11 |
1.2090 |
-1.9037 |
-1.3050 |
|
-1.3050 |
1.2090 |
-1.9037 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3599 |
2.3599 |
1.4911 |
1.4911 |
3.2199 |
3.2199 |
3.1789 |
3.1789 |
3.1789 |
3.1789 |
Si2 |
2.3599 |
| 3.8399 |
3.1904 |
3.1904 |
1.4880 |
5.1535 |
1.4886 |
1.4886 |
4.1031 |
4.1031 |
Si3 |
2.3599 |
3.8399 |
| 3.1904 |
3.1904 |
5.1535 |
1.4880 |
4.1031 |
4.1031 |
1.4886 |
1.4886 |
H4 |
1.4911 |
3.1904 |
3.1904 |
| 2.4228 |
3.6842 |
3.6842 |
3.6463 |
4.3765 |
4.3765 |
3.6463 |
H5 |
1.4911 |
3.1904 |
3.1904 |
2.4228 |
| 3.6842 |
3.6842 |
4.3765 |
3.6463 |
3.6463 |
4.3765 |
H6 |
3.2199 |
1.4880 |
5.1535 |
3.6842 |
3.6842 |
| 6.3399 |
2.4234 |
2.4234 |
5.4782 |
5.4782 |
H7 |
3.2199 |
5.1535 |
1.4880 |
3.6842 |
3.6842 |
6.3399 |
| 5.4782 |
5.4782 |
2.4234 |
2.4234 |
H8 |
3.1789 |
1.4886 |
4.1031 |
3.6463 |
4.3765 |
2.4234 |
5.4782 |
| 2.4181 |
4.5103 |
3.8073 |
H9 |
3.1789 |
1.4886 |
4.1031 |
4.3765 |
3.6463 |
2.4234 |
5.4782 |
2.4181 |
| 3.8073 |
4.5103 |
H10 |
3.1789 |
4.1031 |
1.4886 |
4.3765 |
3.6463 |
5.4782 |
2.4234 |
4.5103 |
3.8073 |
| 2.4181 |
H11 |
3.1789 |
4.1031 |
1.4886 |
3.6463 |
4.3765 |
5.4782 |
2.4234 |
3.8073 |
4.5103 |
2.4181 |
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Maximum atom distance is 6.3399Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
108.891 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
111.591 |
|
S1 |
S2 |
H8 |
109.285 |
S1 |
S2 |
H9 |
109.285 |
|
S1 |
S3 |
H7 |
111.591 |
S1 |
S3 |
H10 |
109.285 |
|
S1 |
S3 |
H11 |
109.285 |
S2 |
S1 |
H4 |
109.819 |
|
S2 |
S1 |
H5 |
109.819 |
S3 |
S1 |
H4 |
109.819 |
|
S3 |
S1 |
H5 |
109.819 |
H4 |
S1 |
H5 |
108.666 |
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H6 |
S2 |
H8 |
109.004 |
H6 |
S2 |
H9 |
109.004 |
|
H7 |
S3 |
H10 |
109.004 |
H7 |
S3 |
H11 |
109.004 |
|
H8 |
S2 |
H9 |
108.622 |
H10 |
S3 |
H11 |
108.622 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.