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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
CID/3-21G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.9004 |
|
0.9004 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9156 |
-0.4219 |
|
-0.4219 |
0.0000 |
1.9156 |
Si3 |
0.0000 |
-1.9156 |
-0.4219 |
|
-0.4219 |
0.0000 |
-1.9156 |
H4 |
1.2027 |
0.0000 |
1.7750 |
|
1.7750 |
1.2027 |
0.0000 |
H5 |
-1.2027 |
0.0000 |
1.7750 |
|
1.7750 |
-1.2027 |
0.0000 |
H6 |
0.0000 |
3.1440 |
0.4112 |
|
0.4112 |
0.0000 |
3.1440 |
H7 |
0.0000 |
-3.1440 |
0.4112 |
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0.4112 |
0.0000 |
-3.1440 |
H8 |
1.2034 |
1.9278 |
-1.2909 |
|
-1.2909 |
1.2034 |
1.9278 |
H9 |
-1.2034 |
1.9278 |
-1.2909 |
|
-1.2909 |
-1.2034 |
1.9278 |
H10 |
-1.2034 |
-1.9278 |
-1.2909 |
|
-1.2909 |
-1.2034 |
-1.9278 |
H11 |
1.2034 |
-1.9278 |
-1.2909 |
|
-1.2909 |
1.2034 |
-1.9278 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3276 |
2.3276 |
1.4871 |
1.4871 |
3.1818 |
3.1818 |
3.1569 |
3.1569 |
3.1569 |
3.1569 |
Si2 |
2.3276 |
| 3.8312 |
3.1532 |
3.1532 |
1.4842 |
5.1277 |
1.4844 |
1.4844 |
4.1201 |
4.1201 |
Si3 |
2.3276 |
3.8312 |
| 3.1532 |
3.1532 |
5.1277 |
1.4842 |
4.1201 |
4.1201 |
1.4844 |
1.4844 |
H4 |
1.4871 |
3.1532 |
3.1532 |
| 2.4053 |
3.6319 |
3.6319 |
3.6217 |
4.3481 |
4.3481 |
3.6217 |
H5 |
1.4871 |
3.1532 |
3.1532 |
2.4053 |
| 3.6319 |
3.6319 |
4.3481 |
3.6217 |
3.6217 |
4.3481 |
H6 |
3.1818 |
1.4842 |
5.1277 |
3.6319 |
3.6319 |
| 6.2879 |
2.4134 |
2.4134 |
5.4834 |
5.4834 |
H7 |
3.1818 |
5.1277 |
1.4842 |
3.6319 |
3.6319 |
6.2879 |
| 5.4834 |
5.4834 |
2.4134 |
2.4134 |
H8 |
3.1569 |
1.4844 |
4.1201 |
3.6217 |
4.3481 |
2.4134 |
5.4834 |
| 2.4068 |
4.5451 |
3.8556 |
H9 |
3.1569 |
1.4844 |
4.1201 |
4.3481 |
3.6217 |
2.4134 |
5.4834 |
2.4068 |
| 3.8556 |
4.5451 |
H10 |
3.1569 |
4.1201 |
1.4844 |
4.3481 |
3.6217 |
5.4834 |
2.4134 |
4.5451 |
3.8556 |
| 2.4068 |
H11 |
3.1569 |
4.1201 |
1.4844 |
3.6217 |
4.3481 |
5.4834 |
2.4134 |
3.8556 |
4.5451 |
2.4068 |
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Maximum atom distance is 6.2879Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
110.768 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
111.238 |
|
S1 |
S2 |
H8 |
109.836 |
S1 |
S2 |
H9 |
109.836 |
|
S1 |
S3 |
H7 |
111.238 |
S1 |
S3 |
H10 |
109.836 |
|
S1 |
S3 |
H11 |
109.836 |
S2 |
S1 |
H4 |
109.520 |
|
S2 |
S1 |
H5 |
109.520 |
S3 |
S1 |
H4 |
109.520 |
|
S3 |
S1 |
H5 |
109.520 |
H4 |
S1 |
H5 |
107.944 |
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H6 |
S2 |
H8 |
108.772 |
H6 |
S2 |
H9 |
108.772 |
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H7 |
S3 |
H10 |
108.772 |
H7 |
S3 |
H11 |
108.772 |
|
H8 |
S2 |
H9 |
108.325 |
H10 |
S3 |
H11 |
108.325 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.