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Geometry for CH3SCH3 (Dimethyl sulfide) 1A1 C2V

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

PBEPBE/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6649   0.0000 0.6649 0.0000
C2 0.0000 1.3878 -0.5160   1.3878 -0.5160 0.0000
C3 0.0000 -1.3878 -0.5160   -1.3878 -0.5160 0.0000
H4 0.0000 2.3134 0.0755   2.3134 0.0755 0.0000
H5 0.0000 -2.3134 0.0755   -2.3134 0.0755 0.0000
H6 0.8995 1.3769 -1.1493   1.3769 -1.1493 0.8995
H7 -0.8995 1.3769 -1.1493   1.3769 -1.1493 -0.8995
H8 -0.8995 -1.3769 -1.1493   -1.3769 -1.1493 -0.8995
H9 0.8995 -1.3769 -1.1493   -1.3769 -1.1493 0.8995
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8223 1.8223 2.3873 2.3873 2.4488 2.4488 2.4488 2.4488
C2 1.8223 2.7756 1.0984 3.7482 1.1002 1.1002 2.9756 2.9756
C3 1.8223 2.7756 3.7482 1.0984 2.9756 2.9756 1.1002 1.1002
H4 2.3873 1.0984 3.7482 4.6268 1.7850 1.7850 3.9910 3.9910
H5 2.3873 3.7482 1.0984 4.6268 3.9910 3.9910 1.7850 1.7850
H6 2.4488 1.1002 2.9756 1.7850 3.9910 1.7991 3.2895 2.7539
H7 2.4488 1.1002 2.9756 1.7850 3.9910 1.7991 2.7539 3.2895
H8 2.4488 2.9756 1.1002 3.9910 1.7850 3.2895 2.7539 1.7991
H9 2.4488 2.9756 1.1002 3.9910 1.7850 2.7539 3.2895 1.7991
Maximum atom distance is 4.6268Å 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 99.208
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 107.023 S1 C2 H6 111.440
S1 C2 H7 111.440 S1 C3 H5 107.023
S1 C3 H8 111.440 S1 C3 H9 111.440
H4 C2 H6 108.560 H4 C2 H7 108.560
H5 C3 H8 108.560 H5 C3 H9 108.560
H6 C2 H7 109.701 H8 C3 H9 109.701

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