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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
wB97X-D/aug-cc-pVTZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.9057 |
|
0.9057 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9285 |
-0.4247 |
|
-0.4247 |
0.0000 |
1.9285 |
Si3 |
0.0000 |
-1.9285 |
-0.4247 |
|
-0.4247 |
0.0000 |
-1.9285 |
H4 |
1.2027 |
0.0000 |
1.7816 |
|
1.7816 |
1.2027 |
0.0000 |
H5 |
-1.2027 |
0.0000 |
1.7816 |
|
1.7816 |
-1.2027 |
0.0000 |
H6 |
0.0000 |
3.1559 |
0.4105 |
|
0.4105 |
0.0000 |
3.1559 |
H7 |
0.0000 |
-3.1559 |
0.4105 |
|
0.4105 |
0.0000 |
-3.1559 |
H8 |
1.2047 |
1.9440 |
-1.2931 |
|
-1.2931 |
1.2047 |
1.9440 |
H9 |
-1.2047 |
1.9440 |
-1.2931 |
|
-1.2931 |
-1.2047 |
1.9440 |
H10 |
-1.2047 |
-1.9440 |
-1.2931 |
|
-1.2931 |
-1.2047 |
-1.9440 |
H11 |
1.2047 |
-1.9440 |
-1.2931 |
|
-1.2931 |
1.2047 |
-1.9440 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3429 |
2.3429 |
1.4878 |
1.4878 |
3.1946 |
3.1946 |
3.1727 |
3.1727 |
3.1727 |
3.1727 |
Si2 |
2.3429 |
| 3.8570 |
3.1675 |
3.1675 |
1.4847 |
5.1526 |
1.4852 |
1.4852 |
4.1475 |
4.1475 |
Si3 |
2.3429 |
3.8570 |
| 3.1675 |
3.1675 |
5.1526 |
1.4847 |
4.1475 |
4.1475 |
1.4852 |
1.4852 |
H4 |
1.4878 |
3.1675 |
3.1675 |
| 2.4054 |
3.6450 |
3.6450 |
3.6378 |
4.3622 |
4.3622 |
3.6378 |
H5 |
1.4878 |
3.1675 |
3.1675 |
2.4054 |
| 3.6450 |
3.6450 |
4.3622 |
3.6378 |
3.6378 |
4.3622 |
H6 |
3.1946 |
1.4847 |
5.1526 |
3.6450 |
3.6450 |
| 6.3119 |
2.4130 |
2.4130 |
5.5103 |
5.5103 |
H7 |
3.1946 |
5.1526 |
1.4847 |
3.6450 |
3.6450 |
6.3119 |
| 5.5103 |
5.5103 |
2.4130 |
2.4130 |
H8 |
3.1727 |
1.4852 |
4.1475 |
3.6378 |
4.3622 |
2.4130 |
5.5103 |
| 2.4095 |
4.5741 |
3.8881 |
H9 |
3.1727 |
1.4852 |
4.1475 |
4.3622 |
3.6378 |
2.4130 |
5.5103 |
2.4095 |
| 3.8881 |
4.5741 |
H10 |
3.1727 |
4.1475 |
1.4852 |
4.3622 |
3.6378 |
5.5103 |
2.4130 |
4.5741 |
3.8881 |
| 2.4095 |
H11 |
3.1727 |
4.1475 |
1.4852 |
3.6378 |
4.3622 |
5.5103 |
2.4130 |
3.8881 |
4.5741 |
2.4095 |
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Maximum atom distance is 6.3119Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
110.797 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
111.165 |
|
S1 |
S2 |
H8 |
109.918 |
S1 |
S2 |
H9 |
109.918 |
|
S1 |
S3 |
H7 |
111.165 |
S1 |
S3 |
H10 |
109.918 |
|
S1 |
S3 |
H11 |
109.918 |
S2 |
S1 |
H4 |
109.530 |
|
S2 |
S1 |
H5 |
109.530 |
S3 |
S1 |
H4 |
109.530 |
|
S3 |
S1 |
H5 |
109.530 |
H4 |
S1 |
H5 |
107.872 |
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H6 |
S2 |
H8 |
108.680 |
H6 |
S2 |
H9 |
108.680 |
|
H7 |
S3 |
H10 |
108.680 |
H7 |
S3 |
H11 |
108.680 |
|
H8 |
S2 |
H9 |
108.419 |
H10 |
S3 |
H11 |
108.419 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.