return to home page 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

MP2=FULL/aug-cc-pVQZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6629   0.6629 0.0000 0.0000
C2 0.0000 1.3539 -0.5136   -0.5136 0.0000 1.3539
C3 0.0000 -1.3539 -0.5136   -0.5136 0.0000 -1.3539
H4 0.0000 2.2788 0.0518   0.0518 0.0000 2.2788
H5 0.0000 -2.2788 0.0518   0.0518 0.0000 -2.2788
H6 0.8880 1.3215 -1.1367   -1.1367 0.8880 1.3215
H7 -0.8880 1.3215 -1.1367   -1.1367 -0.8880 1.3215
H8 -0.8880 -1.3215 -1.1367   -1.1367 -0.8880 -1.3215
H9 0.8880 -1.3215 -1.1367   -1.1367 0.8880 -1.3215
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.7937 1.7937 2.3593 2.3593 2.4028 2.4028 2.4028 2.4028
C2 1.7937 2.7077 1.0840 3.6764 1.0852 1.0852 2.8869 2.8869
C3 1.7937 2.7077 3.6764 1.0840 2.8869 2.8869 1.0852 1.0852
H4 2.3593 1.0840 3.6764 4.5575 1.7656 1.7656 3.8939 3.8939
H5 2.3593 3.6764 1.0840 4.5575 3.8939 3.8939 1.7656 1.7656
H6 2.4028 1.0852 2.8869 1.7656 3.8939 1.7759 3.1842 2.6430
H7 2.4028 1.0852 2.8869 1.7656 3.8939 1.7759 2.6430 3.1842
H8 2.4028 2.8869 1.0852 3.8939 1.7656 3.1842 2.6430 1.7759
H9 2.4028 2.8869 1.0852 3.8939 1.7656 2.6430 3.1842 1.7759
Maximum atom distance is 4.5575Å between atoms H4 and H5.
picture of Dimethyl sulfide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 S1 C3 98.016
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 107.568 S1 C2 H6 110.736
S1 C2 H7 110.736 S1 C3 H5 107.568
S1 C3 H8 110.736 S1 C3 H9 110.736
H4 C2 H6 108.959 H4 C2 H7 108.959
H5 C3 H8 108.959 H5 C3 H9 108.959
H6 C2 H7 109.819 H8 C3 H9 109.819

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.