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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/6-31G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6905   0.6905 0.0000 0.0000
C2 0.0000 1.4307 -0.5408   -0.5408 0.0000 1.4307
C3 0.0000 -1.4307 -0.5408   -0.5408 0.0000 -1.4307
H4 0.0000 2.3538 0.0561   0.0561 0.0000 2.3538
H5 0.0000 -2.3538 0.0561   0.0561 0.0000 -2.3538
H6 0.9040 1.3968 -1.1678   -1.1678 0.9040 1.3968
H7 -0.9040 1.3968 -1.1678   -1.1678 -0.9040 1.3968
H8 -0.9040 -1.3968 -1.1678   -1.1678 -0.9040 -1.3968
H9 0.9040 -1.3968 -1.1678   -1.1678 0.9040 -1.3968
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8876 1.8876 2.4378 2.4378 2.4943 2.4943 2.4943 2.4943
C2 1.8876 2.8615 1.0993 3.8313 1.1007 1.1007 3.0340 3.0340
C3 1.8876 2.8615 3.8313 1.0993 3.0340 3.0340 1.1007 1.1007
H4 2.4378 1.0993 3.8313 4.7076 1.7975 1.7975 4.0475 4.0475
H5 2.4378 3.8313 1.0993 4.7076 4.0475 4.0475 1.7975 1.7975
H6 2.4943 1.1007 3.0340 1.7975 4.0475 1.8080 3.3276 2.7936
H7 2.4943 1.1007 3.0340 1.7975 4.0475 1.8080 2.7936 3.3276
H8 2.4943 3.0340 1.1007 4.0475 1.7975 3.3276 2.7936 1.8080
H9 2.4943 3.0340 1.1007 4.0475 1.7975 2.7936 3.3276 1.8080
Maximum atom distance is 4.7076Å 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 98.567
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 106.393 S1 C2 H6 110.378
S1 C2 H7 110.378 S1 C3 H5 106.393
S1 C3 H8 110.378 S1 C3 H9 110.378
H4 C2 H6 109.586 H4 C2 H7 109.586
H5 C3 H8 109.586 H5 C3 H9 109.586
H6 C2 H7 110.434 H8 C3 H9 110.434

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