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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
mPW1PW91/6-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.0000 |
0.0000 |
0.4823 |
|
0.4823 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.4721 |
-0.8374 |
|
-0.8374 |
0.0000 |
1.4721 |
| C3 |
0.0000 |
-1.4721 |
-0.8374 |
|
-0.8374 |
0.0000 |
-1.4721 |
| H4 |
0.0000 |
2.4051 |
-0.2742 |
|
-0.2742 |
0.0000 |
2.4051 |
| H5 |
0.0000 |
-2.4051 |
-0.2742 |
|
-0.2742 |
0.0000 |
-2.4051 |
| H6 |
0.8986 |
1.4156 |
-1.4500 |
|
-1.4500 |
0.8986 |
1.4156 |
| H7 |
-0.8986 |
1.4156 |
-1.4500 |
|
-1.4500 |
-0.8986 |
1.4156 |
| H8 |
-0.8986 |
-1.4156 |
-1.4500 |
|
-1.4500 |
-0.8986 |
-1.4156 |
| H9 |
0.8986 |
-1.4156 |
-1.4500 |
|
-1.4500 |
0.8986 |
-1.4156 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| Se1 |
| 1.9770 |
1.9770 |
2.5212 |
2.5212 |
2.5583 |
2.5583 |
2.5583 |
2.5583 |
| C2 |
1.9770 |
| 2.9443 |
1.0897 |
3.9179 |
1.0891 |
1.0891 |
3.0857 |
3.0857 |
| C3 |
1.9770 |
2.9443 |
| 3.9179 |
1.0897 |
3.0857 |
3.0857 |
1.0891 |
1.0891 |
| H4 |
2.5212 |
1.0897 |
3.9179 |
| 4.8101 |
1.7802 |
1.7802 |
4.0972 |
4.0972 |
| H5 |
2.5212 |
3.9179 |
1.0897 |
4.8101 |
| 4.0972 |
4.0972 |
1.7802 |
1.7802 |
| H6 |
2.5583 |
1.0891 |
3.0857 |
1.7802 |
4.0972 |
| 1.7973 |
3.3535 |
2.8312 |
| H7 |
2.5583 |
1.0891 |
3.0857 |
1.7802 |
4.0972 |
1.7973 |
| 2.8312 |
3.3535 |
| H8 |
2.5583 |
3.0857 |
1.0891 |
4.0972 |
1.7802 |
3.3535 |
2.8312 |
| 1.7973 |
| H9 |
2.5583 |
3.0857 |
1.0891 |
4.0972 |
1.7802 |
2.8312 |
3.3535 |
1.7973 |
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Maximum atom distance is 4.8101Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
Se1 |
C3 |
96.252 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
H4 |
107.009 |
|
Se1 |
C2 |
H6 |
109.682 |
|
Se1 |
C2 |
H7 |
109.682 |
|
Se1 |
C3 |
H5 |
107.009 |
|
Se1 |
C3 |
H8 |
109.682 |
|
Se1 |
C3 |
H9 |
109.682 |
|
H4 |
C2 |
H6 |
109.582 |
|
H4 |
C2 |
H7 |
109.582 |
|
H5 |
C3 |
H8 |
109.582 |
|
H5 |
C3 |
H9 |
109.582 |
|
H6 |
C2 |
H7 |
111.209 |
|
H8 |
C3 |
H9 |
111.209 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.