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

B97D3/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6641   0.0000 0.6641 0.0000
C2 0.0000 1.3867 -0.5158   1.3867 -0.5158 0.0000
C3 0.0000 -1.3867 -0.5158   -1.3867 -0.5158 0.0000
H4 0.0000 2.3080 0.0710   2.3080 0.0710 0.0000
H5 0.0000 -2.3080 0.0710   -2.3080 0.0710 0.0000
H6 0.8951 1.3641 -1.1445   1.3641 -1.1445 0.8951
H7 -0.8951 1.3641 -1.1445   1.3641 -1.1445 -0.8951
H8 -0.8951 -1.3641 -1.1445   -1.3641 -1.1445 -0.8951
H9 0.8951 -1.3641 -1.1445   -1.3641 -1.1445 0.8951
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8208 1.8208 2.3830 2.3830 2.4358 2.4358 2.4358 2.4358
C2 1.8208 2.7735 1.0924 3.7411 1.0940 1.0940 2.9603 2.9603
C3 1.8208 2.7735 3.7411 1.0924 2.9603 2.9603 1.0940 1.0940
H4 2.3830 1.0924 3.7411 4.6161 1.7804 1.7804 3.9703 3.9703
H5 2.3830 3.7411 1.0924 4.6161 3.9703 3.9703 1.7804 1.7804
H6 2.4358 1.0940 2.9603 1.7804 3.9703 1.7902 3.2632 2.7283
H7 2.4358 1.0940 2.9603 1.7804 3.9703 1.7902 2.7283 3.2632
H8 2.4358 2.9603 1.0940 3.9703 1.7804 3.2632 2.7283 1.7902
H9 2.4358 2.9603 1.0940 3.9703 1.7804 2.7283 3.2632 1.7902
Maximum atom distance is 4.6161Å 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 99.211
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 107.108 S1 C2 H6 110.894
S1 C2 H7 110.894 S1 C3 H5 107.108
S1 C3 H8 110.894 S1 C3 H9 110.894
H4 C2 H6 109.035 H4 C2 H7 109.035
H5 C3 H8 109.035 H5 C3 H9 109.035
H6 C2 H7 109.803 H8 C3 H9 109.803

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