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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
MP2/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.0000 |
0.0000 |
0.4788 |
|
0.0000 |
0.4788 |
0.0000 |
| C2 |
0.0000 |
1.4446 |
-0.8265 |
|
1.4446 |
-0.8265 |
0.0000 |
| C3 |
0.0000 |
-1.4446 |
-0.8265 |
|
-1.4446 |
-0.8265 |
0.0000 |
| H4 |
0.0000 |
2.3937 |
-0.2683 |
|
2.3937 |
-0.2683 |
0.0000 |
| H5 |
0.0000 |
-2.3937 |
-0.2683 |
|
-2.3937 |
-0.2683 |
0.0000 |
| H6 |
0.9024 |
1.3970 |
-1.4560 |
|
1.3970 |
-1.4560 |
0.9024 |
| H7 |
-0.9024 |
1.3970 |
-1.4560 |
|
1.3970 |
-1.4560 |
-0.9024 |
| H8 |
-0.9024 |
-1.3970 |
-1.4560 |
|
-1.3970 |
-1.4560 |
-0.9024 |
| H9 |
0.9024 |
-1.3970 |
-1.4560 |
|
-1.3970 |
-1.4560 |
0.9024 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| Se1 |
| 1.9470 |
1.9470 |
2.5076 |
2.5076 |
2.5514 |
2.5514 |
2.5514 |
2.5514 |
| C2 |
1.9470 |
| 2.8892 |
1.1011 |
3.8787 |
1.1013 |
1.1013 |
3.0472 |
3.0472 |
| C3 |
1.9470 |
2.8892 |
| 3.8787 |
1.1011 |
3.0472 |
3.0472 |
1.1013 |
1.1013 |
| H4 |
2.5076 |
1.1011 |
3.8787 |
| 4.7874 |
1.7941 |
1.7941 |
4.0736 |
4.0736 |
| H5 |
2.5076 |
3.8787 |
1.1011 |
4.7874 |
| 4.0736 |
4.0736 |
1.7941 |
1.7941 |
| H6 |
2.5514 |
1.1013 |
3.0472 |
1.7941 |
4.0736 |
| 1.8048 |
3.3261 |
2.7939 |
| H7 |
2.5514 |
1.1013 |
3.0472 |
1.7941 |
4.0736 |
1.8048 |
| 2.7939 |
3.3261 |
| H8 |
2.5514 |
3.0472 |
1.1013 |
4.0736 |
1.7941 |
3.3261 |
2.7939 |
| 1.8048 |
| H9 |
2.5514 |
3.0472 |
1.1013 |
4.0736 |
1.7941 |
2.7939 |
3.3261 |
1.8048 |
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Maximum atom distance is 4.7874Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
Se1 |
C3 |
95.801 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
H4 |
107.437 |
|
Se1 |
C2 |
H6 |
110.556 |
|
Se1 |
C2 |
H7 |
110.556 |
|
Se1 |
C3 |
H5 |
107.437 |
|
Se1 |
C3 |
H8 |
110.556 |
|
Se1 |
C3 |
H9 |
110.556 |
|
H4 |
C2 |
H6 |
109.093 |
|
H4 |
C2 |
H7 |
109.093 |
|
H5 |
C3 |
H8 |
109.093 |
|
H5 |
C3 |
H9 |
109.093 |
|
H6 |
C2 |
H7 |
110.044 |
|
H8 |
C3 |
H9 |
110.044 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.