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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 CH3SiH3 (methyl silane)
1A1 C3
1910171554
InChI=1S/CH6Si/c1-2/h1-2H3 INChIKey=UIUXUFNYAYAMOE-UHFFFAOYSA-N
B3LYP/STO-3G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-1.2389 |
|
0.0000 |
-1.2389 |
0.0000 |
| Si2 |
0.0000 |
0.0000 |
0.6380 |
|
0.0000 |
0.6380 |
0.0000 |
| H3 |
0.0000 |
-1.0223 |
-1.6373 |
|
-1.0223 |
-1.6373 |
0.0000 |
| H4 |
-0.8853 |
0.5111 |
-1.6373 |
|
0.5111 |
-1.6373 |
-0.8853 |
| H5 |
0.8853 |
0.5111 |
-1.6373 |
|
0.5111 |
-1.6373 |
0.8853 |
| H6 |
0.0000 |
1.3550 |
1.1377 |
|
1.3550 |
1.1377 |
0.0000 |
| H7 |
-1.1735 |
-0.6775 |
1.1377 |
|
-0.6775 |
1.1377 |
-1.1735 |
| H8 |
1.1735 |
-0.6775 |
1.1377 |
|
-0.6775 |
1.1377 |
1.1735 |
Atom - Atom Distances (Å)
| |
C1 |
Si2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
| 1.8769 |
1.0971 |
1.0971 |
1.0971 |
2.7358 |
2.7358 |
2.7358 |
| Si2 |
1.8769 |
| 2.4944 |
2.4944 |
2.4944 |
1.4442 |
1.4442 |
1.4442 |
| H3 |
1.0971 |
2.4944 |
| 1.7706 |
1.7706 |
3.6540 |
3.0325 |
3.0325 |
| H4 |
1.0971 |
2.4944 |
1.7706 |
| 1.7706 |
3.0325 |
3.0325 |
3.6540 |
| H5 |
1.0971 |
2.4944 |
1.7706 |
1.7706 |
| 3.0325 |
3.6540 |
3.0325 |
| H6 |
2.7358 |
1.4442 |
3.6540 |
3.0325 |
3.0325 |
| 2.3469 |
2.3469 |
| H7 |
2.7358 |
1.4442 |
3.0325 |
3.0325 |
3.6540 |
2.3469 |
| 2.3469 |
| H8 |
2.7358 |
1.4442 |
3.0325 |
3.6540 |
3.0325 |
2.3469 |
2.3469 |
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Maximum atom distance is 3.6540Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
Si2 |
H6 |
110.244 |
|
C1 |
Si2 |
H7 |
110.244 |
|
C1 |
Si2 |
H8 |
110.244 |
|
Si2 |
C1 |
H3 |
111.289 |
|
Si2 |
C1 |
H4 |
111.289 |
|
Si2 |
C1 |
H5 |
111.289 |
|
H3 |
C1 |
H4 |
107.594 |
|
H3 |
C1 |
H5 |
107.594 |
|
H4 |
C1 |
H5 |
107.594 |
|
H6 |
Si2 |
H7 |
108.688 |
|
H6 |
Si2 |
H8 |
108.688 |
|
H7 |
Si2 |
H8 |
108.688 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.