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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
B1B95/6-311G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.8880 |
|
0.8880 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9363 |
-0.4176 |
|
-0.4176 |
0.0000 |
1.9363 |
Si3 |
0.0000 |
-1.9363 |
-0.4176 |
|
-0.4176 |
0.0000 |
-1.9363 |
H4 |
1.1999 |
0.0000 |
1.7673 |
|
1.7673 |
1.1999 |
0.0000 |
H5 |
-1.1999 |
0.0000 |
1.7673 |
|
1.7673 |
-1.1999 |
0.0000 |
H6 |
0.0000 |
3.1516 |
0.4351 |
|
0.4351 |
0.0000 |
3.1516 |
H7 |
0.0000 |
-3.1516 |
0.4351 |
|
0.4351 |
0.0000 |
-3.1516 |
H8 |
1.2035 |
1.9701 |
-1.2862 |
|
-1.2862 |
1.2035 |
1.9701 |
H9 |
-1.2035 |
1.9701 |
-1.2862 |
|
-1.2862 |
-1.2035 |
1.9701 |
H10 |
-1.2035 |
-1.9701 |
-1.2862 |
|
-1.2862 |
-1.2035 |
-1.9701 |
H11 |
1.2035 |
-1.9701 |
-1.2862 |
|
-1.2862 |
1.2035 |
-1.9701 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3354 |
2.3354 |
1.4876 |
1.4876 |
3.1840 |
3.1840 |
3.1712 |
3.1712 |
3.1712 |
3.1712 |
Si2 |
2.3354 |
| 3.8727 |
3.1564 |
3.1564 |
1.4846 |
5.1589 |
1.4846 |
1.4846 |
4.1789 |
4.1789 |
Si3 |
2.3354 |
3.8727 |
| 3.1564 |
3.1564 |
5.1589 |
1.4846 |
4.1789 |
4.1789 |
1.4846 |
1.4846 |
H4 |
1.4876 |
3.1564 |
3.1564 |
| 2.3998 |
3.6259 |
3.6259 |
3.6338 |
4.3567 |
4.3567 |
3.6338 |
H5 |
1.4876 |
3.1564 |
3.1564 |
2.3998 |
| 3.6259 |
3.6259 |
4.3567 |
3.6338 |
3.6338 |
4.3567 |
H6 |
3.1840 |
1.4846 |
5.1589 |
3.6259 |
3.6259 |
| 6.3032 |
2.4098 |
2.4098 |
5.5356 |
5.5356 |
H7 |
3.1840 |
5.1589 |
1.4846 |
3.6259 |
3.6259 |
6.3032 |
| 5.5356 |
5.5356 |
2.4098 |
2.4098 |
H8 |
3.1712 |
1.4846 |
4.1789 |
3.6338 |
4.3567 |
2.4098 |
5.5356 |
| 2.4070 |
4.6172 |
3.9402 |
H9 |
3.1712 |
1.4846 |
4.1789 |
4.3567 |
3.6338 |
2.4098 |
5.5356 |
2.4070 |
| 3.9402 |
4.6172 |
H10 |
3.1712 |
4.1789 |
1.4846 |
4.3567 |
3.6338 |
5.5356 |
2.4098 |
4.6172 |
3.9402 |
| 2.4070 |
H11 |
3.1712 |
4.1789 |
1.4846 |
3.6338 |
4.3567 |
5.5356 |
2.4098 |
3.9402 |
4.6172 |
2.4070 |
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Maximum atom distance is 6.3032Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
112.021 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
110.957 |
|
S1 |
S2 |
H8 |
110.239 |
S1 |
S2 |
H9 |
110.239 |
|
S1 |
S3 |
H7 |
110.957 |
S1 |
S3 |
H10 |
110.239 |
|
S1 |
S3 |
H11 |
110.239 |
S2 |
S1 |
H4 |
109.295 |
|
S2 |
S1 |
H5 |
109.295 |
S3 |
S1 |
H4 |
109.295 |
|
S3 |
S1 |
H5 |
109.295 |
H4 |
S1 |
H5 |
107.533 |
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H6 |
S2 |
H8 |
108.508 |
H6 |
S2 |
H9 |
108.508 |
|
H7 |
S3 |
H10 |
108.508 |
H7 |
S3 |
H11 |
108.508 |
|
H8 |
S2 |
H9 |
108.320 |
H10 |
S3 |
H11 |
108.320 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.