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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
QCISD/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 |
0.8896 |
|
0.8896 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9416 |
-0.4184 |
|
-0.4184 |
0.0000 |
1.9416 |
Si3 |
0.0000 |
-1.9416 |
-0.4184 |
|
-0.4184 |
0.0000 |
-1.9416 |
H4 |
1.2065 |
0.0000 |
1.7706 |
|
1.7706 |
1.2065 |
0.0000 |
H5 |
-1.2065 |
0.0000 |
1.7706 |
|
1.7706 |
-1.2065 |
0.0000 |
H6 |
0.0000 |
3.1602 |
0.4397 |
|
0.4397 |
0.0000 |
3.1602 |
H7 |
0.0000 |
-3.1602 |
0.4397 |
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0.4397 |
0.0000 |
-3.1602 |
H8 |
1.2091 |
1.9731 |
-1.2900 |
|
-1.2900 |
1.2091 |
1.9731 |
H9 |
-1.2091 |
1.9731 |
-1.2900 |
|
-1.2900 |
-1.2091 |
1.9731 |
H10 |
-1.2091 |
-1.9731 |
-1.2900 |
|
-1.2900 |
-1.2091 |
-1.9731 |
H11 |
1.2091 |
-1.9731 |
-1.2900 |
|
-1.2900 |
1.2091 |
-1.9731 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3410 |
2.3410 |
1.4939 |
1.4939 |
3.1920 |
3.1920 |
3.1789 |
3.1789 |
3.1789 |
3.1789 |
Si2 |
2.3410 |
| 3.8832 |
3.1649 |
3.1649 |
1.4904 |
5.1734 |
1.4909 |
1.4909 |
4.1888 |
4.1888 |
Si3 |
2.3410 |
3.8832 |
| 3.1649 |
3.1649 |
5.1734 |
1.4904 |
4.1888 |
4.1888 |
1.4909 |
1.4909 |
H4 |
1.4939 |
3.1649 |
3.1649 |
| 2.4130 |
3.6350 |
3.6350 |
3.6415 |
4.3699 |
4.3699 |
3.6415 |
H5 |
1.4939 |
3.1649 |
3.1649 |
2.4130 |
| 3.6350 |
3.6350 |
4.3699 |
3.6415 |
3.6415 |
4.3699 |
H6 |
3.1920 |
1.4904 |
5.1734 |
3.6350 |
3.6350 |
| 6.3203 |
2.4214 |
2.4214 |
5.5501 |
5.5501 |
H7 |
3.1920 |
5.1734 |
1.4904 |
3.6350 |
3.6350 |
6.3203 |
| 5.5501 |
5.5501 |
2.4214 |
2.4214 |
H8 |
3.1789 |
1.4909 |
4.1888 |
3.6415 |
4.3699 |
2.4214 |
5.5501 |
| 2.4183 |
4.6282 |
3.9461 |
H9 |
3.1789 |
1.4909 |
4.1888 |
4.3699 |
3.6415 |
2.4214 |
5.5501 |
2.4183 |
| 3.9461 |
4.6282 |
H10 |
3.1789 |
4.1888 |
1.4909 |
4.3699 |
3.6415 |
5.5501 |
2.4214 |
4.6282 |
3.9461 |
| 2.4183 |
H11 |
3.1789 |
4.1888 |
1.4909 |
3.6415 |
4.3699 |
5.5501 |
2.4214 |
3.9461 |
4.6282 |
2.4183 |
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Maximum atom distance is 6.3203Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
112.069 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
110.883 |
|
S1 |
S2 |
H8 |
110.131 |
S1 |
S2 |
H9 |
110.131 |
|
S1 |
S3 |
H7 |
110.883 |
S1 |
S3 |
H10 |
110.131 |
|
S1 |
S3 |
H11 |
110.131 |
S2 |
S1 |
H4 |
109.238 |
|
S2 |
S1 |
H5 |
109.238 |
S3 |
S1 |
H4 |
109.238 |
|
S3 |
S1 |
H5 |
109.238 |
H4 |
S1 |
H5 |
107.723 |
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H6 |
S2 |
H8 |
108.623 |
H6 |
S2 |
H9 |
108.623 |
|
H7 |
S3 |
H10 |
108.623 |
H7 |
S3 |
H11 |
108.623 |
|
H8 |
S2 |
H9 |
108.389 |
H10 |
S3 |
H11 |
108.389 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.