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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/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 |
0.9166 |
|
0.9166 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9347 |
-0.4294 |
|
-0.4294 |
0.0000 |
1.9347 |
Si3 |
0.0000 |
-1.9347 |
-0.4294 |
|
-0.4294 |
0.0000 |
-1.9347 |
H4 |
1.2086 |
0.0000 |
1.7919 |
|
1.7919 |
1.2086 |
0.0000 |
H5 |
-1.2086 |
0.0000 |
1.7919 |
|
1.7919 |
-1.2086 |
0.0000 |
H6 |
0.0000 |
3.1709 |
0.4014 |
|
0.4014 |
0.0000 |
3.1709 |
H7 |
0.0000 |
-3.1709 |
0.4014 |
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0.4014 |
0.0000 |
-3.1709 |
H8 |
1.2096 |
1.9400 |
-1.2991 |
|
-1.2991 |
1.2096 |
1.9400 |
H9 |
-1.2096 |
1.9400 |
-1.2991 |
|
-1.2991 |
-1.2096 |
1.9400 |
H10 |
-1.2096 |
-1.9400 |
-1.2991 |
|
-1.2991 |
-1.2096 |
-1.9400 |
H11 |
1.2096 |
-1.9400 |
-1.2991 |
|
-1.2991 |
1.2096 |
-1.9400 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3568 |
2.3568 |
1.4923 |
1.4923 |
3.2125 |
3.2125 |
3.1837 |
3.1837 |
3.1837 |
3.1837 |
Si2 |
2.3568 |
| 3.8694 |
3.1840 |
3.1840 |
1.4894 |
5.1727 |
1.4898 |
1.4898 |
4.1512 |
4.1512 |
Si3 |
2.3568 |
3.8694 |
| 3.1840 |
3.1840 |
5.1727 |
1.4894 |
4.1512 |
4.1512 |
1.4898 |
1.4898 |
H4 |
1.4923 |
3.1840 |
3.1840 |
| 2.4172 |
3.6673 |
3.6673 |
3.6493 |
4.3778 |
4.3778 |
3.6493 |
H5 |
1.4923 |
3.1840 |
3.1840 |
2.4172 |
| 3.6673 |
3.6673 |
4.3778 |
3.6493 |
3.6493 |
4.3778 |
H6 |
3.2125 |
1.4894 |
5.1727 |
3.6673 |
3.6673 |
| 6.3418 |
2.4228 |
2.4228 |
5.5205 |
5.5205 |
H7 |
3.2125 |
5.1727 |
1.4894 |
3.6673 |
3.6673 |
6.3418 |
| 5.5205 |
5.5205 |
2.4228 |
2.4228 |
H8 |
3.1837 |
1.4898 |
4.1512 |
3.6493 |
4.3778 |
2.4228 |
5.5205 |
| 2.4192 |
4.5723 |
3.8799 |
H9 |
3.1837 |
1.4898 |
4.1512 |
4.3778 |
3.6493 |
2.4228 |
5.5205 |
2.4192 |
| 3.8799 |
4.5723 |
H10 |
3.1837 |
4.1512 |
1.4898 |
4.3778 |
3.6493 |
5.5205 |
2.4228 |
4.5723 |
3.8799 |
| 2.4192 |
H11 |
3.1837 |
4.1512 |
1.4898 |
3.6493 |
4.3778 |
5.5205 |
2.4228 |
3.8799 |
4.5723 |
2.4192 |
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Maximum atom distance is 6.3418Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
110.347 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
111.272 |
|
S1 |
S2 |
H8 |
109.651 |
S1 |
S2 |
H9 |
109.651 |
|
S1 |
S3 |
H7 |
111.272 |
S1 |
S3 |
H10 |
109.651 |
|
S1 |
S3 |
H11 |
109.651 |
S2 |
S1 |
H4 |
109.572 |
|
S2 |
S1 |
H5 |
109.572 |
S3 |
S1 |
H4 |
109.572 |
|
S3 |
S1 |
H5 |
109.572 |
H4 |
S1 |
H5 |
108.173 |
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H6 |
S2 |
H8 |
108.824 |
H6 |
S2 |
H9 |
108.824 |
|
H7 |
S3 |
H10 |
108.824 |
H7 |
S3 |
H11 |
108.824 |
|
H8 |
S2 |
H9 |
108.567 |
H10 |
S3 |
H11 |
108.567 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.