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Geometry for CH3SCH3 (Dimethyl sulfide) 1A1 C2V

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

B2PLYP=FULLultrafine/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6625   0.0000 0.6625 0.0000
C2 0.0000 1.3754 -0.5139   1.3754 -0.5139 0.0000
C3 0.0000 -1.3754 -0.5139   -1.3754 -0.5139 0.0000
H4 0.0000 2.2975 0.0661   2.2975 0.0661 0.0000
H5 0.0000 -2.2975 0.0661   -2.2975 0.0661 0.0000
H6 0.8916 1.3540 -1.1415   1.3540 -1.1415 0.8916
H7 -0.8916 1.3540 -1.1415   1.3540 -1.1415 -0.8916
H8 -0.8916 -1.3540 -1.1415   -1.3540 -1.1415 -0.8916
H9 0.8916 -1.3540 -1.1415   -1.3540 -1.1415 0.8916
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8099 1.8099 2.3737 2.3737 2.4255 2.4255 2.4255 2.4255
C2 1.8099 2.7508 1.0893 3.7184 1.0906 1.0906 2.9391 2.9391
C3 1.8099 2.7508 3.7184 1.0893 2.9391 2.9391 1.0906 1.0906
H4 2.3737 1.0893 3.7184 4.5951 1.7730 1.7730 3.9480 3.9480
H5 2.3737 3.7184 1.0893 4.5951 3.9480 3.9480 1.7730 1.7730
H6 2.4255 1.0906 2.9391 1.7730 3.9480 1.7833 3.2424 2.7080
H7 2.4255 1.0906 2.9391 1.7730 3.9480 1.7833 2.7080 3.2424
H8 2.4255 2.9391 1.0906 3.9480 1.7730 3.2424 2.7080 1.7833
H9 2.4255 2.9391 1.0906 3.9480 1.7730 2.7080 3.2424 1.7833
Maximum atom distance is 4.5951Å 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 98.918
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 107.292 S1 C2 H6 111.048
S1 C2 H7 111.048 S1 C3 H5 107.292
S1 C3 H8 111.048 S1 C3 H9 111.048
H4 C2 H6 108.845 H4 C2 H7 108.845
H5 C3 H8 108.845 H5 C3 H9 108.845
H6 C2 H7 109.684 H8 C3 H9 109.684

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