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Geometry for CH3SCH3 (Dimethyl sulfide) 1A1 C2V

1910171554
InChI=1S/C2H6S/c1-3-2/h1-2H3 INChIKey=QMMFVYPAHWMCMS-UHFFFAOYSA-N

B3LYPultrafine/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 0.6585   0.6585 0.0000 0.0000
C2 0.0000 1.3892 -0.5116   -0.5116 0.0000 1.3892
C3 0.0000 -1.3892 -0.5116   -0.5116 0.0000 -1.3892
H4 0.0000 2.3034 0.0783   0.0783 0.0000 2.3034
H5 0.0000 -2.3034 0.0783   0.0783 0.0000 -2.3034
H6 0.8910 1.3753 -1.1384   -1.1384 0.8910 1.3753
H7 -0.8910 1.3753 -1.1384   -1.1384 -0.8910 1.3753
H8 -0.8910 -1.3753 -1.1384   -1.1384 -0.8910 -1.3753
H9 0.8910 -1.3753 -1.1384   -1.1384 0.8910 -1.3753
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8163 1.8163 2.3753 2.3753 2.4319 2.4319 2.4319 2.4319
C2 1.8163 2.7784 1.0880 3.7394 1.0895 1.0895 2.9714 2.9714
C3 1.8163 2.7784 3.7394 1.0880 2.9714 2.9714 1.0895 1.0895
H4 2.3753 1.0880 3.7394 4.6067 1.7707 1.7707 3.9758 3.9758
H5 2.3753 3.7394 1.0880 4.6067 3.9758 3.9758 1.7707 1.7707
H6 2.4319 1.0895 2.9714 1.7707 3.9758 1.7820 3.2775 2.7507
H7 2.4319 1.0895 2.9714 1.7707 3.9758 1.7820 2.7507 3.2775
H8 2.4319 2.9714 1.0895 3.9758 1.7707 3.2775 2.7507 1.7820
H9 2.4319 2.9714 1.0895 3.9758 1.7707 2.7507 3.2775 1.7820
Maximum atom distance is 4.6067Å 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 99.786
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 107.061 S1 C2 H6 111.156
S1 C2 H7 111.156 S1 C3 H5 107.061
S1 C3 H8 111.156 S1 C3 H9 111.156
H4 C2 H6 108.821 H4 C2 H7 108.821
H5 C3 H8 108.821 H5 C3 H9 108.821
H6 C2 H7 109.736 H8 C3 H9 109.736

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