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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
B3LYP/CEP-121G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.9033 |
|
0.9033 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9945 |
-0.4253 |
|
-0.4253 |
0.0000 |
1.9945 |
Si3 |
0.0000 |
-1.9945 |
-0.4253 |
|
-0.4253 |
0.0000 |
-1.9945 |
H4 |
1.2161 |
0.0000 |
1.8037 |
|
1.8037 |
1.2161 |
0.0000 |
H5 |
-1.2161 |
0.0000 |
1.8037 |
|
1.8037 |
-1.2161 |
0.0000 |
H6 |
0.0000 |
3.2261 |
0.4487 |
|
0.4487 |
0.0000 |
3.2261 |
H7 |
0.0000 |
-3.2261 |
0.4487 |
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0.4487 |
0.0000 |
-3.2261 |
H8 |
1.2228 |
2.0403 |
-1.3106 |
|
-1.3106 |
1.2228 |
2.0403 |
H9 |
-1.2228 |
2.0403 |
-1.3106 |
|
-1.3106 |
-1.2228 |
2.0403 |
H10 |
-1.2228 |
-2.0403 |
-1.3106 |
|
-1.3106 |
-1.2228 |
-2.0403 |
H11 |
1.2228 |
-2.0403 |
-1.3106 |
|
-1.3106 |
1.2228 |
-2.0403 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3965 |
2.3965 |
1.5132 |
1.5132 |
3.2580 |
3.2580 |
3.2495 |
3.2495 |
3.2495 |
3.2495 |
Si2 |
2.3965 |
| 3.9890 |
3.2288 |
3.2288 |
1.5102 |
5.2932 |
1.5103 |
1.5103 |
4.3080 |
4.3080 |
Si3 |
2.3965 |
3.9890 |
| 3.2288 |
3.2288 |
5.2932 |
1.5102 |
4.3080 |
4.3080 |
1.5103 |
1.5103 |
H4 |
1.5132 |
3.2288 |
3.2288 |
| 2.4322 |
3.7044 |
3.7044 |
3.7232 |
4.4508 |
4.4508 |
3.7232 |
H5 |
1.5132 |
3.2288 |
3.2288 |
2.4322 |
| 3.7044 |
3.7044 |
4.4508 |
3.7232 |
3.7232 |
4.4508 |
H6 |
3.2580 |
1.5102 |
5.2932 |
3.7044 |
3.7044 |
| 6.4522 |
2.4487 |
2.4487 |
5.6856 |
5.6856 |
H7 |
3.2580 |
5.2932 |
1.5102 |
3.7044 |
3.7044 |
6.4522 |
| 5.6856 |
5.6856 |
2.4487 |
2.4487 |
H8 |
3.2495 |
1.5103 |
4.3080 |
3.7232 |
4.4508 |
2.4487 |
5.6856 |
| 2.4455 |
4.7574 |
4.0807 |
H9 |
3.2495 |
1.5103 |
4.3080 |
4.4508 |
3.7232 |
2.4487 |
5.6856 |
2.4455 |
| 4.0807 |
4.7574 |
H10 |
3.2495 |
4.3080 |
1.5103 |
4.4508 |
3.7232 |
5.6856 |
2.4487 |
4.7574 |
4.0807 |
| 2.4455 |
H11 |
3.2495 |
4.3080 |
1.5103 |
3.7232 |
4.4508 |
5.6856 |
2.4487 |
4.0807 |
4.7574 |
2.4455 |
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Maximum atom distance is 6.4522Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
112.665 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
110.973 |
|
S1 |
S2 |
H8 |
110.502 |
S1 |
S2 |
H9 |
110.502 |
|
S1 |
S3 |
H7 |
110.973 |
S1 |
S3 |
H10 |
110.502 |
|
S1 |
S3 |
H11 |
110.502 |
S2 |
S1 |
H4 |
109.262 |
|
S2 |
S1 |
H5 |
109.262 |
S3 |
S1 |
H4 |
109.262 |
|
S3 |
S1 |
H5 |
109.262 |
H4 |
S1 |
H5 |
106.966 |
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H6 |
S2 |
H8 |
108.329 |
H6 |
S2 |
H9 |
108.329 |
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H7 |
S3 |
H10 |
108.329 |
H7 |
S3 |
H11 |
108.329 |
|
H8 |
S2 |
H9 |
108.114 |
H10 |
S3 |
H11 |
108.114 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.