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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3SeCH3 (dimethylselenide)
1A1 C2V
1910171554
InChI=1S/C2H6Se/c1-3-2/h1-2H3 INChIKey=RVIXKDRPFPUUOO-UHFFFAOYSA-N
LSDA/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.0000 |
0.0000 |
0.4648 |
|
0.0000 |
0.4648 |
0.0000 |
| C2 |
0.0000 |
1.4240 |
-0.8003 |
|
1.4240 |
-0.8003 |
0.0000 |
| C3 |
0.0000 |
-1.4240 |
-0.8003 |
|
-1.4240 |
-0.8003 |
0.0000 |
| H4 |
0.0000 |
2.3674 |
-0.2350 |
|
2.3674 |
-0.2350 |
0.0000 |
| H5 |
0.0000 |
-2.3674 |
-0.2350 |
|
-2.3674 |
-0.2350 |
0.0000 |
| H6 |
0.9006 |
1.3947 |
-1.4324 |
|
1.3947 |
-1.4324 |
0.9006 |
| H7 |
-0.9006 |
1.3947 |
-1.4324 |
|
1.3947 |
-1.4324 |
-0.9006 |
| H8 |
-0.9006 |
-1.3947 |
-1.4324 |
|
-1.3947 |
-1.4324 |
-0.9006 |
| H9 |
0.9006 |
-1.3947 |
-1.4324 |
|
-1.3947 |
-1.4324 |
0.9006 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| Se1 |
| 1.9048 |
1.9048 |
2.4686 |
2.4686 |
2.5210 |
2.5210 |
2.5210 |
2.5210 |
| C2 |
1.9048 |
| 2.8479 |
1.0999 |
3.8333 |
1.1007 |
1.1007 |
3.0258 |
3.0258 |
| C3 |
1.9048 |
2.8479 |
| 3.8333 |
1.0999 |
3.0258 |
3.0258 |
1.1007 |
1.1007 |
| H4 |
2.4686 |
1.0999 |
3.8333 |
| 4.7348 |
1.7864 |
1.7864 |
4.0495 |
4.0495 |
| H5 |
2.4686 |
3.8333 |
1.0999 |
4.7348 |
| 4.0495 |
4.0495 |
1.7864 |
1.7864 |
| H6 |
2.5210 |
1.1007 |
3.0258 |
1.7864 |
4.0495 |
| 1.8012 |
3.3204 |
2.7893 |
| H7 |
2.5210 |
1.1007 |
3.0258 |
1.7864 |
4.0495 |
1.8012 |
| 2.7893 |
3.3204 |
| H8 |
2.5210 |
3.0258 |
1.1007 |
4.0495 |
1.7864 |
3.3204 |
2.7893 |
| 1.8012 |
| H9 |
2.5210 |
3.0258 |
1.1007 |
4.0495 |
1.7864 |
2.7893 |
3.3204 |
1.8012 |
|
Maximum atom distance is 4.7348Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
Se1 |
C3 |
96.761 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
H4 |
107.449 |
|
Se1 |
C2 |
H6 |
111.195 |
|
Se1 |
C2 |
H7 |
111.195 |
|
Se1 |
C3 |
H5 |
107.449 |
|
Se1 |
C3 |
H8 |
111.195 |
|
Se1 |
C3 |
H9 |
111.195 |
|
H4 |
C2 |
H6 |
108.543 |
|
H4 |
C2 |
H7 |
108.543 |
|
H5 |
C3 |
H8 |
108.543 |
|
H5 |
C3 |
H9 |
108.543 |
|
H6 |
C2 |
H7 |
109.814 |
|
H8 |
C3 |
H9 |
109.814 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.