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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
PBE1PBE/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.0000 |
0.0000 |
0.4742 |
|
0.0000 |
0.4742 |
0.0000 |
| C2 |
0.0000 |
1.4548 |
-0.8201 |
|
1.4548 |
-0.8201 |
0.0000 |
| C3 |
0.0000 |
-1.4548 |
-0.8201 |
|
-1.4548 |
-0.8201 |
0.0000 |
| H4 |
0.0000 |
2.3882 |
-0.2567 |
|
2.3882 |
-0.2567 |
0.0000 |
| H5 |
0.0000 |
-2.3882 |
-0.2567 |
|
-2.3882 |
-0.2567 |
0.0000 |
| H6 |
0.8945 |
1.4144 |
-1.4423 |
|
1.4144 |
-1.4423 |
0.8945 |
| H7 |
-0.8945 |
1.4144 |
-1.4423 |
|
1.4144 |
-1.4423 |
-0.8945 |
| H8 |
-0.8945 |
-1.4144 |
-1.4423 |
|
-1.4144 |
-1.4423 |
-0.8945 |
| H9 |
0.8945 |
-1.4144 |
-1.4423 |
|
-1.4144 |
-1.4423 |
0.8945 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| Se1 |
| 1.9472 |
1.9472 |
2.4976 |
2.4976 |
2.5443 |
2.5443 |
2.5443 |
2.5443 |
| C2 |
1.9472 |
| 2.9096 |
1.0903 |
3.8841 |
1.0904 |
1.0904 |
3.0691 |
3.0691 |
| C3 |
1.9472 |
2.9096 |
| 3.8841 |
1.0903 |
3.0691 |
3.0691 |
1.0904 |
1.0904 |
| H4 |
2.4976 |
1.0903 |
3.8841 |
| 4.7764 |
1.7760 |
1.7760 |
4.0824 |
4.0824 |
| H5 |
2.4976 |
3.8841 |
1.0903 |
4.7764 |
| 4.0824 |
4.0824 |
1.7760 |
1.7760 |
| H6 |
2.5443 |
1.0904 |
3.0691 |
1.7760 |
4.0824 |
| 1.7889 |
3.3470 |
2.8288 |
| H7 |
2.5443 |
1.0904 |
3.0691 |
1.7760 |
4.0824 |
1.7889 |
| 2.8288 |
3.3470 |
| H8 |
2.5443 |
3.0691 |
1.0904 |
4.0824 |
1.7760 |
3.3470 |
2.8288 |
| 1.7889 |
| H9 |
2.5443 |
3.0691 |
1.0904 |
4.0824 |
1.7760 |
2.8288 |
3.3470 |
1.7889 |
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Maximum atom distance is 4.7764Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
Se1 |
C3 |
96.683 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
H4 |
107.228 |
|
Se1 |
C2 |
H6 |
110.589 |
|
Se1 |
C2 |
H7 |
110.589 |
|
Se1 |
C3 |
H5 |
107.228 |
|
Se1 |
C3 |
H8 |
110.589 |
|
Se1 |
C3 |
H9 |
110.589 |
|
H4 |
C2 |
H6 |
109.062 |
|
H4 |
C2 |
H7 |
109.062 |
|
H5 |
C3 |
H8 |
109.062 |
|
H5 |
C3 |
H9 |
109.062 |
|
H6 |
C2 |
H7 |
110.237 |
|
H8 |
C3 |
H9 |
110.237 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.