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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
G3
This model chemistry uses a geometry from
MP2=FULL/6-31G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.8916 |
|
0.8916 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9339 |
-0.4188 |
|
-0.4188 |
0.0000 |
1.9339 |
Si3 |
0.0000 |
-1.9339 |
-0.4188 |
|
-0.4188 |
0.0000 |
-1.9339 |
H4 |
1.2037 |
0.0000 |
1.7707 |
|
1.7707 |
1.2037 |
0.0000 |
H5 |
-1.2037 |
0.0000 |
1.7707 |
|
1.7707 |
-1.2037 |
0.0000 |
H6 |
0.0000 |
3.1551 |
0.4289 |
|
0.4289 |
0.0000 |
3.1551 |
H7 |
0.0000 |
-3.1551 |
0.4289 |
|
0.4289 |
0.0000 |
-3.1551 |
H8 |
1.2059 |
1.9585 |
-1.2887 |
|
-1.2887 |
1.2059 |
1.9585 |
H9 |
-1.2059 |
1.9585 |
-1.2887 |
|
-1.2887 |
-1.2059 |
1.9585 |
H10 |
-1.2059 |
-1.9585 |
-1.2887 |
|
-1.2887 |
-1.2059 |
-1.9585 |
H11 |
1.2059 |
-1.9585 |
-1.2887 |
|
-1.2887 |
1.2059 |
-1.9585 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3360 |
2.3360 |
1.4905 |
1.4905 |
3.1888 |
3.1888 |
3.1692 |
3.1692 |
3.1692 |
3.1692 |
Si2 |
2.3360 |
| 3.8677 |
3.1595 |
3.1595 |
1.4866 |
5.1591 |
1.4871 |
1.4871 |
4.1667 |
4.1667 |
Si3 |
2.3360 |
3.8677 |
| 3.1595 |
3.1595 |
5.1591 |
1.4866 |
4.1667 |
4.1667 |
1.4871 |
1.4871 |
H4 |
1.4905 |
3.1595 |
3.1595 |
| 2.4073 |
3.6337 |
3.6337 |
3.6326 |
4.3591 |
4.3591 |
3.6326 |
H5 |
1.4905 |
3.1595 |
3.1595 |
2.4073 |
| 3.6337 |
3.6337 |
4.3591 |
3.6326 |
3.6326 |
4.3591 |
H6 |
3.1888 |
1.4866 |
5.1591 |
3.6337 |
3.6337 |
| 6.3101 |
2.4158 |
2.4158 |
5.5275 |
5.5275 |
H7 |
3.1888 |
5.1591 |
1.4866 |
3.6337 |
3.6337 |
6.3101 |
| 5.5275 |
5.5275 |
2.4158 |
2.4158 |
H8 |
3.1692 |
1.4871 |
4.1667 |
3.6326 |
4.3591 |
2.4158 |
5.5275 |
| 2.4118 |
4.6000 |
3.9170 |
H9 |
3.1692 |
1.4871 |
4.1667 |
4.3591 |
3.6326 |
2.4158 |
5.5275 |
2.4118 |
| 3.9170 |
4.6000 |
H10 |
3.1692 |
4.1667 |
1.4871 |
4.3591 |
3.6326 |
5.5275 |
2.4158 |
4.6000 |
3.9170 |
| 2.4118 |
H11 |
3.1692 |
4.1667 |
1.4871 |
3.6326 |
4.3591 |
5.5275 |
2.4158 |
3.9170 |
4.6000 |
2.4118 |
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Maximum atom distance is 6.3101Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
112.689 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
110.706 |
|
S1 |
S2 |
H8 |
110.249 |
S1 |
S2 |
H9 |
110.249 |
|
S1 |
S3 |
H7 |
110.706 |
S1 |
S3 |
H10 |
110.249 |
|
S1 |
S3 |
H11 |
110.249 |
S2 |
S1 |
H4 |
109.109 |
|
S2 |
S1 |
H5 |
109.109 |
S3 |
S1 |
H4 |
109.109 |
|
S3 |
S1 |
H5 |
109.109 |
H4 |
S1 |
H5 |
107.587 |
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H6 |
S2 |
H8 |
108.629 |
H6 |
S2 |
H9 |
108.629 |
|
H7 |
S3 |
H10 |
108.629 |
H7 |
S3 |
H11 |
108.629 |
|
H8 |
S2 |
H9 |
108.316 |
H10 |
S3 |
H11 |
108.316 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.