|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3SeCH3 (dimethylselenide)
1A1 C2V
1910171554
InChI=1S/C2H6Se/c1-3-2/h1-2H3 INChIKey=RVIXKDRPFPUUOO-UHFFFAOYSA-N
mPW1PW91/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.0000 |
0.0000 |
0.4717 |
|
0.0000 |
0.4717 |
0.0000 |
| C2 |
0.0000 |
1.4617 |
-0.8171 |
|
1.4617 |
-0.8171 |
0.0000 |
| C3 |
0.0000 |
-1.4617 |
-0.8171 |
|
-1.4617 |
-0.8171 |
0.0000 |
| H4 |
0.0000 |
2.3877 |
-0.2439 |
|
2.3877 |
-0.2439 |
0.0000 |
| H5 |
0.0000 |
-2.3877 |
-0.2439 |
|
-2.3877 |
-0.2439 |
0.0000 |
| H6 |
0.8948 |
1.4221 |
-1.4365 |
|
1.4221 |
-1.4365 |
0.8948 |
| H7 |
-0.8948 |
1.4221 |
-1.4365 |
|
1.4221 |
-1.4365 |
-0.8948 |
| H8 |
-0.8948 |
-1.4221 |
-1.4365 |
|
-1.4221 |
-1.4365 |
-0.8948 |
| H9 |
0.8948 |
-1.4221 |
-1.4365 |
|
-1.4221 |
-1.4365 |
0.8948 |
Atom - Atom Distances (Å)
| |
Se1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| Se1 |
| 1.9488 |
1.9488 |
2.4927 |
2.4927 |
2.5425 |
2.5425 |
2.5425 |
2.5425 |
| C2 |
1.9488 |
| 2.9233 |
1.0891 |
3.8918 |
1.0890 |
1.0890 |
3.0822 |
3.0822 |
| C3 |
1.9488 |
2.9233 |
| 3.8918 |
1.0891 |
3.0822 |
3.0822 |
1.0890 |
1.0890 |
| H4 |
2.4927 |
1.0891 |
3.8918 |
| 4.7754 |
1.7764 |
1.7764 |
4.0911 |
4.0911 |
| H5 |
2.4927 |
3.8918 |
1.0891 |
4.7754 |
| 4.0911 |
4.0911 |
1.7764 |
1.7764 |
| H6 |
2.5425 |
1.0890 |
3.0822 |
1.7764 |
4.0911 |
| 1.7897 |
3.3603 |
2.8441 |
| H7 |
2.5425 |
1.0890 |
3.0822 |
1.7764 |
4.0911 |
1.7897 |
| 2.8441 |
3.3603 |
| H8 |
2.5425 |
3.0822 |
1.0890 |
4.0911 |
1.7764 |
3.3603 |
2.8441 |
| 1.7897 |
| H9 |
2.5425 |
3.0822 |
1.0890 |
4.0911 |
1.7764 |
2.8441 |
3.3603 |
1.7897 |
|
Maximum atom distance is 4.7754Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
Se1 |
C3 |
97.189 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Se1 |
C2 |
H4 |
106.838 |
|
Se1 |
C2 |
H6 |
110.419 |
|
Se1 |
C2 |
H7 |
110.419 |
|
Se1 |
C3 |
H5 |
106.838 |
|
Se1 |
C3 |
H8 |
110.419 |
|
Se1 |
C3 |
H9 |
110.419 |
|
H4 |
C2 |
H6 |
109.285 |
|
H4 |
C2 |
H7 |
109.285 |
|
H5 |
C3 |
H8 |
109.285 |
|
H5 |
C3 |
H9 |
109.285 |
|
H6 |
C2 |
H7 |
110.511 |
|
H8 |
C3 |
H9 |
110.511 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.