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Geometry for CH3SCH3 (Dimethyl sulfide) 1A1 C2V

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

CCSD/daug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6748   0.0000 0.6748 0.0000
C2 0.0000 1.3814 -0.5232   1.3814 -0.5232 0.0000
C3 0.0000 -1.3814 -0.5232   -1.3814 -0.5232 0.0000
H4 0.0000 2.3200 0.0523   2.3200 0.0523 0.0000
H5 0.0000 -2.3200 0.0523   -2.3200 0.0523 0.0000
H6 0.9023 1.3480 -1.1555   1.3480 -1.1555 0.9023
H7 -0.9023 1.3480 -1.1555   1.3480 -1.1555 -0.9023
H8 -0.9023 -1.3480 -1.1555   -1.3480 -1.1555 -0.9023
H9 0.9023 -1.3480 -1.1555   -1.3480 -1.1555 0.9023
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8286 1.8286 2.4020 2.4020 2.4456 2.4456 2.4456 2.4456
C2 1.8286 2.7629 1.1009 3.7459 1.1023 1.1023 2.9435 2.9435
C3 1.8286 2.7629 3.7459 1.1009 2.9435 2.9435 1.1023 1.1023
H4 2.4020 1.1009 3.7459 4.6399 1.7937 1.7937 3.9657 3.9657
H5 2.4020 3.7459 1.1009 4.6399 3.9657 3.9657 1.7937 1.7937
H6 2.4456 1.1023 2.9435 1.7937 3.9657 1.8046 3.2443 2.6961
H7 2.4456 1.1023 2.9435 1.7937 3.9657 1.8046 2.6961 3.2443
H8 2.4456 2.9435 1.1023 3.9657 1.7937 3.2443 2.6961 1.8046
H9 2.4456 2.9435 1.1023 3.9657 1.7937 2.6961 3.2443 1.8046
Maximum atom distance is 4.6399Å 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 98.136
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 107.552 S1 C2 H6 110.664
S1 C2 H7 110.664 S1 C3 H5 107.552
S1 C3 H8 110.664 S1 C3 H9 110.664
H4 C2 H6 109.006 H4 C2 H7 109.006
H5 C3 H8 109.006 H5 C3 H9 109.006
H6 C2 H7 109.888 H8 C3 H9 109.888

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