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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
B3PW91/3-21G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.9011 |
|
0.9011 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9157 |
-0.4222 |
|
-0.4222 |
0.0000 |
1.9157 |
Si3 |
0.0000 |
-1.9157 |
-0.4222 |
|
-0.4222 |
0.0000 |
-1.9157 |
H4 |
1.2064 |
0.0000 |
1.7822 |
|
1.7822 |
1.2064 |
0.0000 |
H5 |
-1.2064 |
0.0000 |
1.7822 |
|
1.7822 |
-1.2064 |
0.0000 |
H6 |
0.0000 |
3.1514 |
0.4124 |
|
0.4124 |
0.0000 |
3.1514 |
H7 |
0.0000 |
-3.1514 |
0.4124 |
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0.4124 |
0.0000 |
-3.1514 |
H8 |
1.2080 |
1.9317 |
-1.2958 |
|
-1.2958 |
1.2080 |
1.9317 |
H9 |
-1.2080 |
1.9317 |
-1.2958 |
|
-1.2958 |
-1.2080 |
1.9317 |
H10 |
-1.2080 |
-1.9317 |
-1.2958 |
|
-1.2958 |
-1.2080 |
-1.9317 |
H11 |
1.2080 |
-1.9317 |
-1.2958 |
|
-1.2958 |
1.2080 |
-1.9317 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3284 |
2.3284 |
1.4938 |
1.4938 |
3.1890 |
3.1890 |
3.1650 |
3.1650 |
3.1650 |
3.1650 |
Si2 |
2.3284 |
| 3.8314 |
3.1598 |
3.1598 |
1.4911 |
5.1354 |
1.4908 |
1.4908 |
4.1261 |
4.1261 |
Si3 |
2.3284 |
3.8314 |
| 3.1598 |
3.1598 |
5.1354 |
1.4911 |
4.1261 |
4.1261 |
1.4908 |
1.4908 |
H4 |
1.4938 |
3.1598 |
3.1598 |
| 2.4127 |
3.6418 |
3.6418 |
3.6339 |
4.3628 |
4.3628 |
3.6339 |
H5 |
1.4938 |
3.1598 |
3.1598 |
2.4127 |
| 3.6418 |
3.6418 |
4.3628 |
3.6339 |
3.6339 |
4.3628 |
H6 |
3.1890 |
1.4911 |
5.1354 |
3.6418 |
3.6418 |
| 6.3027 |
2.4217 |
2.4217 |
5.4968 |
5.4968 |
H7 |
3.1890 |
5.1354 |
1.4911 |
3.6418 |
3.6418 |
6.3027 |
| 5.4968 |
5.4968 |
2.4217 |
2.4217 |
H8 |
3.1650 |
1.4908 |
4.1261 |
3.6339 |
4.3628 |
2.4217 |
5.4968 |
| 2.4159 |
4.5566 |
3.8634 |
H9 |
3.1650 |
1.4908 |
4.1261 |
4.3628 |
3.6339 |
2.4217 |
5.4968 |
2.4159 |
| 3.8634 |
4.5566 |
H10 |
3.1650 |
4.1261 |
1.4908 |
4.3628 |
3.6339 |
5.4968 |
2.4217 |
4.5566 |
3.8634 |
| 2.4159 |
H11 |
3.1650 |
4.1261 |
1.4908 |
3.6339 |
4.3628 |
5.4968 |
2.4217 |
3.8634 |
4.5566 |
2.4159 |
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Maximum atom distance is 6.3027Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
110.727 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
111.327 |
|
S1 |
S2 |
H8 |
109.992 |
S1 |
S2 |
H9 |
109.992 |
|
S1 |
S3 |
H7 |
111.327 |
S1 |
S3 |
H10 |
109.992 |
|
S1 |
S3 |
H11 |
109.992 |
S2 |
S1 |
H4 |
109.585 |
|
S2 |
S1 |
H5 |
109.585 |
S3 |
S1 |
H4 |
109.585 |
|
S3 |
S1 |
H5 |
109.585 |
H4 |
S1 |
H5 |
107.718 |
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H6 |
S2 |
H8 |
108.608 |
H6 |
S2 |
H9 |
108.608 |
|
H7 |
S3 |
H10 |
108.608 |
H7 |
S3 |
H11 |
108.608 |
|
H8 |
S2 |
H9 |
108.242 |
H10 |
S3 |
H11 |
108.242 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.