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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
CCSD=FULL/Def2TZVPP
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.9032 |
|
0.9032 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9278 |
-0.4236 |
|
-0.4236 |
0.0000 |
1.9278 |
Si3 |
0.0000 |
-1.9278 |
-0.4236 |
|
-0.4236 |
0.0000 |
-1.9278 |
H4 |
1.1979 |
0.0000 |
1.7744 |
|
1.7744 |
1.1979 |
0.0000 |
H5 |
-1.1979 |
0.0000 |
1.7744 |
|
1.7744 |
-1.1979 |
0.0000 |
H6 |
0.0000 |
3.1489 |
0.4091 |
|
0.4091 |
0.0000 |
3.1489 |
H7 |
0.0000 |
-3.1489 |
0.4091 |
|
0.4091 |
0.0000 |
-3.1489 |
H8 |
1.1997 |
1.9439 |
-1.2877 |
|
-1.2877 |
1.1997 |
1.9439 |
H9 |
-1.1997 |
1.9439 |
-1.2877 |
|
-1.2877 |
-1.1997 |
1.9439 |
H10 |
-1.1997 |
-1.9439 |
-1.2877 |
|
-1.2877 |
-1.1997 |
-1.9439 |
H11 |
1.1997 |
-1.9439 |
-1.2877 |
|
-1.2877 |
1.1997 |
-1.9439 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3402 |
2.3402 |
1.4812 |
1.4812 |
3.1875 |
3.1875 |
3.1651 |
3.1651 |
3.1651 |
3.1651 |
Si2 |
2.3402 |
| 3.8556 |
3.1595 |
3.1595 |
1.4780 |
5.1446 |
1.4786 |
1.4786 |
4.1444 |
4.1444 |
Si3 |
2.3402 |
3.8556 |
| 3.1595 |
3.1595 |
5.1446 |
1.4780 |
4.1444 |
4.1444 |
1.4786 |
1.4786 |
H4 |
1.4812 |
3.1595 |
3.1595 |
| 2.3958 |
3.6352 |
3.6352 |
3.6270 |
4.3478 |
4.3478 |
3.6270 |
H5 |
1.4812 |
3.1595 |
3.1595 |
2.3958 |
| 3.6352 |
3.6352 |
4.3478 |
3.6270 |
3.6270 |
4.3478 |
H6 |
3.1875 |
1.4780 |
5.1446 |
3.6352 |
3.6352 |
| 6.2979 |
2.4022 |
2.4022 |
5.5005 |
5.5005 |
H7 |
3.1875 |
5.1446 |
1.4780 |
3.6352 |
3.6352 |
6.2979 |
| 5.5005 |
5.5005 |
2.4022 |
2.4022 |
H8 |
3.1651 |
1.4786 |
4.1444 |
3.6270 |
4.3478 |
2.4022 |
5.5005 |
| 2.3995 |
4.5686 |
3.8878 |
H9 |
3.1651 |
1.4786 |
4.1444 |
4.3478 |
3.6270 |
2.4022 |
5.5005 |
2.3995 |
| 3.8878 |
4.5686 |
H10 |
3.1651 |
4.1444 |
1.4786 |
4.3478 |
3.6270 |
5.5005 |
2.4022 |
4.5686 |
3.8878 |
| 2.3995 |
H11 |
3.1651 |
4.1444 |
1.4786 |
3.6270 |
4.3478 |
5.5005 |
2.4022 |
3.8878 |
4.5686 |
2.3995 |
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Maximum atom distance is 6.2979Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
110.927 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
111.175 |
|
S1 |
S2 |
H8 |
109.894 |
S1 |
S2 |
H9 |
109.894 |
|
S1 |
S3 |
H7 |
111.175 |
S1 |
S3 |
H10 |
109.894 |
|
S1 |
S3 |
H11 |
109.894 |
S2 |
S1 |
H4 |
109.479 |
|
S2 |
S1 |
H5 |
109.479 |
S3 |
S1 |
H4 |
109.479 |
|
S3 |
S1 |
H5 |
109.479 |
H4 |
S1 |
H5 |
107.944 |
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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 |
108.464 |
H10 |
S3 |
H11 |
108.464 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.