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Geometry for CH3SCH3 (Dimethyl sulfide) 1A1 C2V

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

B3LYP/LANL2DZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6880   0.0000 0.6880 0.0000
C2 0.0000 1.4344 -0.5386   1.4344 -0.5386 0.0000
C3 0.0000 -1.4344 -0.5386   -1.4344 -0.5386 0.0000
H4 0.0000 2.3532 0.0539   2.3532 0.0539 0.0000
H5 0.0000 -2.3532 0.0539   -2.3532 0.0539 0.0000
H6 0.8977 1.4013 -1.1630   1.4013 -1.1630 0.8977
H7 -0.8977 1.4013 -1.1630   1.4013 -1.1630 -0.8977
H8 -0.8977 -1.4013 -1.1630   -1.4013 -1.1630 -0.8977
H9 0.8977 -1.4013 -1.1630   -1.4013 -1.1630 0.8977
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8873 1.8873 2.4371 2.4371 2.4891 2.4891 2.4891 2.4891
C2 1.8873 2.8688 1.0933 3.8336 1.0940 1.0940 3.0392 3.0392
C3 1.8873 2.8688 3.8336 1.0933 3.0392 3.0392 1.0940 1.0940
H4 2.4371 1.0933 3.8336 4.7064 1.7869 1.7869 4.0476 4.0476
H5 2.4371 3.8336 1.0933 4.7064 4.0476 4.0476 1.7869 1.7869
H6 2.4891 1.0940 3.0392 1.7869 4.0476 1.7955 3.3284 2.8025
H7 2.4891 1.0940 3.0392 1.7869 4.0476 1.7955 2.8025 3.3284
H8 2.4891 3.0392 1.0940 4.0476 1.7869 3.3284 2.8025 1.7955
H9 2.4891 3.0392 1.0940 4.0476 1.7869 2.8025 3.3284 1.7955
Maximum atom distance is 4.7064Å 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 98.932
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 106.651 S1 C2 H6 110.359
S1 C2 H7 110.359 S1 C3 H5 106.651
S1 C3 H8 110.359 S1 C3 H9 110.359
H4 C2 H6 109.556 H4 C2 H7 109.556
H5 C3 H8 109.556 H5 C3 H9 109.556
H6 C2 H7 110.288 H8 C3 H9 110.288

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