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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
BLYP/aug-cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-1.2624 |
|
0.0000 |
-1.2624 |
0.0000 |
| Si2 |
0.0000 |
0.0000 |
0.6447 |
|
0.0000 |
0.6447 |
0.0000 |
| H3 |
0.0000 |
-1.0327 |
-1.6582 |
|
-1.0327 |
-1.6582 |
0.0000 |
| H4 |
-0.8943 |
0.5163 |
-1.6582 |
|
0.5163 |
-1.6582 |
-0.8943 |
| H5 |
0.8943 |
0.5163 |
-1.6582 |
|
0.5163 |
-1.6582 |
0.8943 |
| H6 |
0.0000 |
1.4082 |
1.1744 |
|
1.4082 |
1.1744 |
0.0000 |
| H7 |
-1.2195 |
-0.7041 |
1.1744 |
|
-0.7041 |
1.1744 |
-1.2195 |
| H8 |
1.2195 |
-0.7041 |
1.1744 |
|
-0.7041 |
1.1744 |
1.2195 |
Atom - Atom Distances (Å)
| |
C1 |
Si2 |
H3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
| 1.9071 |
1.1059 |
1.1059 |
1.1059 |
2.8144 |
2.8144 |
2.8144 |
| Si2 |
1.9071 |
| 2.5238 |
2.5238 |
2.5238 |
1.5045 |
1.5045 |
1.5045 |
| H3 |
1.1059 |
2.5238 |
| 1.7886 |
1.7886 |
3.7392 |
3.1014 |
3.1014 |
| H4 |
1.1059 |
2.5238 |
1.7886 |
| 1.7886 |
3.1014 |
3.1014 |
3.7391 |
| H5 |
1.1059 |
2.5238 |
1.7886 |
1.7886 |
| 3.1014 |
3.7391 |
3.1014 |
| H6 |
2.8144 |
1.5045 |
3.7392 |
3.1014 |
3.1014 |
| 2.4390 |
2.4390 |
| H7 |
2.8144 |
1.5045 |
3.1014 |
3.1014 |
3.7391 |
2.4390 |
| 2.4390 |
| H8 |
2.8144 |
1.5045 |
3.1014 |
3.7391 |
3.1014 |
2.4390 |
2.4390 |
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Maximum atom distance is 3.7392Å
between atoms H3 and H6.
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 |
110.613 |
|
C1 |
Si2 |
H7 |
110.613 |
|
C1 |
Si2 |
H8 |
110.613 |
|
Si2 |
C1 |
H3 |
110.971 |
|
Si2 |
C1 |
H4 |
110.971 |
|
Si2 |
C1 |
H5 |
110.971 |
|
H3 |
C1 |
H4 |
107.930 |
|
H3 |
C1 |
H5 |
107.930 |
|
H4 |
C1 |
H5 |
107.930 |
|
H6 |
Si2 |
H7 |
108.305 |
|
H6 |
Si2 |
H8 |
108.305 |
|
H7 |
Si2 |
H8 |
108.305 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.