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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/TZVP
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.9054 |
|
0.9054 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9396 |
-0.4250 |
|
-0.4250 |
0.0000 |
1.9396 |
Si3 |
0.0000 |
-1.9396 |
-0.4250 |
|
-0.4250 |
0.0000 |
-1.9396 |
H4 |
1.2016 |
0.0000 |
1.7757 |
|
1.7757 |
1.2016 |
0.0000 |
H5 |
-1.2016 |
0.0000 |
1.7757 |
|
1.7757 |
-1.2016 |
0.0000 |
H6 |
0.0000 |
3.1587 |
0.4147 |
|
0.4147 |
0.0000 |
3.1587 |
H7 |
0.0000 |
-3.1587 |
0.4147 |
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0.4147 |
0.0000 |
-3.1587 |
H8 |
1.2027 |
1.9526 |
-1.2889 |
|
-1.2889 |
1.2027 |
1.9526 |
H9 |
-1.2027 |
1.9526 |
-1.2889 |
|
-1.2889 |
-1.2027 |
1.9526 |
H10 |
-1.2027 |
-1.9526 |
-1.2889 |
|
-1.2889 |
-1.2027 |
-1.9526 |
H11 |
1.2027 |
-1.9526 |
-1.2889 |
|
-1.2889 |
1.2027 |
-1.9526 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3520 |
2.3520 |
1.4836 |
1.4836 |
3.1966 |
3.1966 |
3.1740 |
3.1740 |
3.1740 |
3.1740 |
Si2 |
2.3520 |
| 3.8792 |
3.1700 |
3.1700 |
1.4804 |
5.1670 |
1.4808 |
1.4808 |
4.1644 |
4.1644 |
Si3 |
2.3520 |
3.8792 |
| 3.1700 |
3.1700 |
5.1670 |
1.4804 |
4.1644 |
4.1644 |
1.4808 |
1.4808 |
H4 |
1.4836 |
3.1700 |
3.1700 |
| 2.4031 |
3.6433 |
3.6433 |
3.6338 |
4.3572 |
4.3572 |
3.6338 |
H5 |
1.4836 |
3.1700 |
3.1700 |
2.4031 |
| 3.6433 |
3.6433 |
4.3572 |
3.6338 |
3.6338 |
4.3572 |
H6 |
3.1966 |
1.4804 |
5.1670 |
3.6433 |
3.6433 |
| 6.3175 |
2.4090 |
2.4090 |
5.5204 |
5.5204 |
H7 |
3.1966 |
5.1670 |
1.4804 |
3.6433 |
3.6433 |
6.3175 |
| 5.5204 |
5.5204 |
2.4090 |
2.4090 |
H8 |
3.1740 |
1.4808 |
4.1644 |
3.6338 |
4.3572 |
2.4090 |
5.5204 |
| 2.4053 |
4.5866 |
3.9053 |
H9 |
3.1740 |
1.4808 |
4.1644 |
4.3572 |
3.6338 |
2.4090 |
5.5204 |
2.4053 |
| 3.9053 |
4.5866 |
H10 |
3.1740 |
4.1644 |
1.4808 |
4.3572 |
3.6338 |
5.5204 |
2.4090 |
4.5866 |
3.9053 |
| 2.4053 |
H11 |
3.1740 |
4.1644 |
1.4808 |
3.6338 |
4.3572 |
5.5204 |
2.4090 |
3.9053 |
4.5866 |
2.4053 |
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Maximum atom distance is 6.3175Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
111.104 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
110.994 |
|
S1 |
S2 |
H8 |
109.710 |
S1 |
S2 |
H9 |
109.710 |
|
S1 |
S3 |
H7 |
110.994 |
S1 |
S3 |
H10 |
109.710 |
|
S1 |
S3 |
H11 |
109.710 |
S2 |
S1 |
H4 |
109.379 |
|
S2 |
S1 |
H5 |
109.379 |
S3 |
S1 |
H4 |
109.379 |
|
S3 |
S1 |
H5 |
109.379 |
H4 |
S1 |
H5 |
108.170 |
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H6 |
S2 |
H8 |
108.885 |
H6 |
S2 |
H9 |
108.885 |
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H7 |
S3 |
H10 |
108.885 |
H7 |
S3 |
H11 |
108.885 |
|
H8 |
S2 |
H9 |
108.612 |
H10 |
S3 |
H11 |
108.612 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.