|
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 CH3SCH3 (Dimethyl sulfide)
1A1 C2V
1910171554
InChI=1S/C2H6S/c1-3-2/h1-2H3 INChIKey=QMMFVYPAHWMCMS-UHFFFAOYSA-N
B3LYP/LANL2DZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
0.0000 |
0.6880 |
|
0.0000 |
0.6880 |
0.0000 |
| C2 |
0.0000 |
1.4344 |
-0.5386 |
|
1.4344 |
-0.5386 |
0.0000 |
| C3 |
0.0000 |
-1.4344 |
-0.5386 |
|
-1.4344 |
-0.5386 |
0.0000 |
| H4 |
0.0000 |
2.3532 |
0.0539 |
|
2.3532 |
0.0539 |
0.0000 |
| H5 |
0.0000 |
-2.3532 |
0.0539 |
|
-2.3532 |
0.0539 |
0.0000 |
| H6 |
0.8977 |
1.4013 |
-1.1630 |
|
1.4013 |
-1.1630 |
0.8977 |
| H7 |
-0.8977 |
1.4013 |
-1.1630 |
|
1.4013 |
-1.1630 |
-0.8977 |
| H8 |
-0.8977 |
-1.4013 |
-1.1630 |
|
-1.4013 |
-1.1630 |
-0.8977 |
| H9 |
0.8977 |
-1.4013 |
-1.1630 |
|
-1.4013 |
-1.1630 |
0.8977 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| S1 |
| 1.8873 |
1.8873 |
2.4371 |
2.4371 |
2.4891 |
2.4891 |
2.4891 |
2.4891 |
| C2 |
1.8873 |
| 2.8688 |
1.0933 |
3.8336 |
1.0940 |
1.0940 |
3.0392 |
3.0392 |
| C3 |
1.8873 |
2.8688 |
| 3.8336 |
1.0933 |
3.0392 |
3.0392 |
1.0940 |
1.0940 |
| H4 |
2.4371 |
1.0933 |
3.8336 |
| 4.7064 |
1.7869 |
1.7869 |
4.0476 |
4.0476 |
| H5 |
2.4371 |
3.8336 |
1.0933 |
4.7064 |
| 4.0476 |
4.0476 |
1.7869 |
1.7869 |
| H6 |
2.4891 |
1.0940 |
3.0392 |
1.7869 |
4.0476 |
| 1.7955 |
3.3284 |
2.8025 |
| H7 |
2.4891 |
1.0940 |
3.0392 |
1.7869 |
4.0476 |
1.7955 |
| 2.8025 |
3.3284 |
| H8 |
2.4891 |
3.0392 |
1.0940 |
4.0476 |
1.7869 |
3.3284 |
2.8025 |
| 1.7955 |
| H9 |
2.4891 |
3.0392 |
1.0940 |
4.0476 |
1.7869 |
2.8025 |
3.3284 |
1.7955 |
|
Maximum atom distance is 4.7064Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
S1 |
C3 |
98.932 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H4 |
106.651 |
|
S1 |
C2 |
H6 |
110.359 |
|
S1 |
C2 |
H7 |
110.359 |
|
S1 |
C3 |
H5 |
106.651 |
|
S1 |
C3 |
H8 |
110.359 |
|
S1 |
C3 |
H9 |
110.359 |
|
H4 |
C2 |
H6 |
109.556 |
|
H4 |
C2 |
H7 |
109.556 |
|
H5 |
C3 |
H8 |
109.556 |
|
H5 |
C3 |
H9 |
109.556 |
|
H6 |
C2 |
H7 |
110.288 |
|
H8 |
C3 |
H9 |
110.288 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.