|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3SiH3 (methyl silane)
1A1 C3
1910171554
InChI=1S/CH6Si/c1-2/h1-2H3 INChIKey=UIUXUFNYAYAMOE-UHFFFAOYSA-N
MP2/CEP-31G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-1.2571 |
|
0.0000 |
1.2571 |
-0.0000 |
| Si2 |
0.0000 |
0.0000 |
0.6413 |
|
0.0000 |
-0.6413 |
0.0000 |
| H3 |
0.0000 |
-1.0331 |
-1.6460 |
|
-1.0331 |
1.6460 |
-0.0000 |
| H4 |
-0.8947 |
0.5166 |
-1.6460 |
|
0.5166 |
1.6460 |
0.8947 |
| H5 |
0.8947 |
0.5166 |
-1.6460 |
|
0.5166 |
1.6460 |
-0.8947 |
| H6 |
0.0000 |
1.4053 |
1.1675 |
|
1.4053 |
-1.1675 |
0.0000 |
| H7 |
-1.2171 |
-0.7027 |
1.1675 |
|
-0.7027 |
-1.1675 |
1.2171 |
| H8 |
1.2171 |
-0.7027 |
1.1675 |
|
-0.7027 |
-1.1675 |
-1.2171 |
Atom - Atom Distances (Å)
| |
C1 |
Si2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
| 1.8984 |
1.1039 |
1.1039 |
1.1039 |
2.8025 |
2.8025 |
2.8025 |
| Si2 |
1.8984 |
| 2.5098 |
2.5098 |
2.5098 |
1.5006 |
1.5006 |
1.5006 |
| H3 |
1.1039 |
2.5098 |
| 1.7894 |
1.7894 |
3.7232 |
3.0833 |
3.0833 |
| H4 |
1.1039 |
2.5098 |
1.7894 |
| 1.7894 |
3.0833 |
3.0833 |
3.7232 |
| H5 |
1.1039 |
2.5098 |
1.7894 |
1.7894 |
| 3.0833 |
3.7232 |
3.0833 |
| H6 |
2.8025 |
1.5006 |
3.7232 |
3.0833 |
3.0833 |
| 2.4341 |
2.4341 |
| H7 |
2.8025 |
1.5006 |
3.0833 |
3.0833 |
3.7232 |
2.4341 |
| 2.4341 |
| H8 |
2.8025 |
1.5006 |
3.0833 |
3.7232 |
3.0833 |
2.4341 |
2.4341 |
|
Maximum atom distance is 3.7232Å
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 |
110.529 |
|
C1 |
Si2 |
H7 |
110.529 |
|
C1 |
Si2 |
H8 |
110.529 |
|
Si2 |
C1 |
H3 |
110.629 |
|
Si2 |
C1 |
H4 |
110.629 |
|
Si2 |
C1 |
H5 |
110.629 |
|
H3 |
C1 |
H4 |
108.289 |
|
H3 |
C1 |
H5 |
108.289 |
|
H4 |
C1 |
H5 |
108.289 |
|
H6 |
Si2 |
H7 |
108.393 |
|
H6 |
Si2 |
H8 |
108.393 |
|
H7 |
Si2 |
H8 |
108.393 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.