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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
BLYP/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.0000 |
0.0000 |
0.4808 |
|
0.0000 |
0.4808 |
0.0000 |
| C2 |
0.0000 |
1.4902 |
-0.8334 |
|
1.4902 |
-0.8334 |
0.0000 |
| C3 |
0.0000 |
-1.4902 |
-0.8334 |
|
-1.4902 |
-0.8334 |
0.0000 |
| H4 |
0.0000 |
2.4232 |
-0.2521 |
|
2.4232 |
-0.2521 |
0.0000 |
| H5 |
0.0000 |
-2.4232 |
-0.2521 |
|
-2.4232 |
-0.2521 |
0.0000 |
| H6 |
0.9020 |
1.4489 |
-1.4601 |
|
1.4489 |
-1.4601 |
0.9020 |
| H7 |
-0.9020 |
1.4489 |
-1.4601 |
|
1.4489 |
-1.4601 |
-0.9020 |
| H8 |
-0.9020 |
-1.4489 |
-1.4601 |
|
-1.4489 |
-1.4601 |
-0.9020 |
| H9 |
0.9020 |
-1.4489 |
-1.4601 |
|
-1.4489 |
-1.4601 |
0.9020 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| Se1 |
| 1.9869 |
1.9869 |
2.5316 |
2.5316 |
2.5846 |
2.5846 |
2.5846 |
2.5846 |
| C2 |
1.9869 |
| 2.9805 |
1.0992 |
3.9563 |
1.0991 |
1.0991 |
3.1377 |
3.1377 |
| C3 |
1.9869 |
2.9805 |
| 3.9563 |
1.0992 |
3.1377 |
3.1377 |
1.0991 |
1.0991 |
| H4 |
2.5316 |
1.0992 |
3.9563 |
| 4.8463 |
1.7950 |
1.7950 |
4.1552 |
4.1552 |
| H5 |
2.5316 |
3.9563 |
1.0992 |
4.8463 |
| 4.1552 |
4.1552 |
1.7950 |
1.7950 |
| H6 |
2.5846 |
1.0991 |
3.1377 |
1.7950 |
4.1552 |
| 1.8040 |
3.4135 |
2.8979 |
| H7 |
2.5846 |
1.0991 |
3.1377 |
1.7950 |
4.1552 |
1.8040 |
| 2.8979 |
3.4135 |
| H8 |
2.5846 |
3.1377 |
1.0991 |
4.1552 |
1.7950 |
3.4135 |
2.8979 |
| 1.8040 |
| H9 |
2.5846 |
3.1377 |
1.0991 |
4.1552 |
1.7950 |
2.8979 |
3.4135 |
1.8040 |
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Maximum atom distance is 4.8463Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
Se1 |
C3 |
97.184 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
H4 |
106.665 |
|
Se1 |
C2 |
H6 |
110.423 |
|
Se1 |
C2 |
H7 |
110.423 |
|
Se1 |
C3 |
H5 |
106.665 |
|
Se1 |
C3 |
H8 |
110.423 |
|
Se1 |
C3 |
H9 |
110.423 |
|
H4 |
C2 |
H6 |
109.475 |
|
H4 |
C2 |
H7 |
109.475 |
|
H5 |
C3 |
H8 |
109.475 |
|
H5 |
C3 |
H9 |
109.475 |
|
H6 |
C2 |
H7 |
110.304 |
|
H8 |
C3 |
H9 |
110.304 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.