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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
B3PW91/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 |
0.9034 |
|
0.9034 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9447 |
-0.4245 |
|
-0.4245 |
0.0000 |
1.9447 |
Si3 |
0.0000 |
-1.9447 |
-0.4245 |
|
-0.4245 |
0.0000 |
-1.9447 |
H4 |
1.2133 |
0.0000 |
1.7872 |
|
1.7872 |
1.2133 |
0.0000 |
H5 |
-1.2133 |
0.0000 |
1.7872 |
|
1.7872 |
-1.2133 |
0.0000 |
H6 |
0.0000 |
3.1753 |
0.4304 |
|
0.4304 |
0.0000 |
3.1753 |
H7 |
0.0000 |
-3.1753 |
0.4304 |
|
0.4304 |
0.0000 |
-3.1753 |
H8 |
1.2162 |
1.9682 |
-1.2993 |
|
-1.2993 |
1.2162 |
1.9682 |
H9 |
-1.2162 |
1.9682 |
-1.2993 |
|
-1.2993 |
-1.2162 |
1.9682 |
H10 |
-1.2162 |
-1.9682 |
-1.2993 |
|
-1.2993 |
-1.2162 |
-1.9682 |
H11 |
1.2162 |
-1.9682 |
-1.2993 |
|
-1.2993 |
1.2162 |
-1.9682 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3548 |
2.3548 |
1.5011 |
1.5011 |
3.2103 |
3.2103 |
3.1945 |
3.1945 |
3.1945 |
3.1945 |
Si2 |
2.3548 |
| 3.8894 |
3.1852 |
3.1852 |
1.4984 |
5.1908 |
1.4983 |
1.4983 |
4.1899 |
4.1899 |
Si3 |
2.3548 |
3.8894 |
| 3.1852 |
3.1852 |
5.1908 |
1.4984 |
4.1899 |
4.1899 |
1.4983 |
1.4983 |
H4 |
1.5011 |
3.1852 |
3.1852 |
| 2.4266 |
3.6600 |
3.6600 |
3.6607 |
4.3935 |
4.3935 |
3.6607 |
H5 |
1.5011 |
3.1852 |
3.1852 |
2.4266 |
| 3.6600 |
3.6600 |
4.3935 |
3.6607 |
3.6607 |
4.3935 |
H6 |
3.2103 |
1.4984 |
5.1908 |
3.6600 |
3.6600 |
| 6.3505 |
2.4348 |
2.4348 |
5.5611 |
5.5611 |
H7 |
3.2103 |
5.1908 |
1.4984 |
3.6600 |
3.6600 |
6.3505 |
| 5.5611 |
5.5611 |
2.4348 |
2.4348 |
H8 |
3.1945 |
1.4983 |
4.1899 |
3.6607 |
4.3935 |
2.4348 |
5.5611 |
| 2.4324 |
4.6272 |
3.9364 |
H9 |
3.1945 |
1.4983 |
4.1899 |
4.3935 |
3.6607 |
2.4348 |
5.5611 |
2.4324 |
| 3.9364 |
4.6272 |
H10 |
3.1945 |
4.1899 |
1.4983 |
4.3935 |
3.6607 |
5.5611 |
2.4348 |
4.6272 |
3.9364 |
| 2.4324 |
H11 |
3.1945 |
4.1899 |
1.4983 |
3.6607 |
4.3935 |
5.5611 |
2.4348 |
3.9364 |
4.6272 |
2.4324 |
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Maximum atom distance is 6.3505Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
111.346 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
110.885 |
|
S1 |
S2 |
H8 |
110.011 |
S1 |
S2 |
H9 |
110.011 |
|
S1 |
S3 |
H7 |
110.885 |
S1 |
S3 |
H10 |
110.011 |
|
S1 |
S3 |
H11 |
110.011 |
S2 |
S1 |
H4 |
109.391 |
|
S2 |
S1 |
H5 |
109.391 |
S3 |
S1 |
H4 |
109.391 |
|
S3 |
S1 |
H5 |
109.391 |
H4 |
S1 |
H5 |
107.860 |
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H6 |
S2 |
H8 |
108.678 |
H6 |
S2 |
H9 |
108.678 |
|
H7 |
S3 |
H10 |
108.678 |
H7 |
S3 |
H11 |
108.678 |
|
H8 |
S2 |
H9 |
108.523 |
H10 |
S3 |
H11 |
108.523 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.