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Geometry for CH3SCH3 (Dimethyl sulfide) 1A1 C2V

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

B3PW91/3-21G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6661   0.0000 0.6661 0.0000
C2 0.0000 1.3813 -0.5165   1.3813 -0.5165 0.0000
C3 0.0000 -1.3813 -0.5165   -1.3813 -0.5165 0.0000
H4 0.0000 2.3091 0.0648   2.3091 0.0648 0.0000
H5 0.0000 -2.3091 0.0648   -2.3091 0.0648 0.0000
H6 0.8956 1.3602 -1.1471   1.3602 -1.1471 0.8956
H7 -0.8956 1.3602 -1.1471   1.3602 -1.1471 -0.8956
H8 -0.8956 -1.3602 -1.1471   -1.3602 -1.1471 -0.8956
H9 0.8956 -1.3602 -1.1471   -1.3602 -1.1471 0.8956
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8184 1.8184 2.3861 2.3861 2.4372 2.4372 2.4372 2.4372
C2 1.8184 2.7627 1.0949 3.7360 1.0955 1.0955 2.9522 2.9522
C3 1.8184 2.7627 3.7360 1.0949 2.9522 2.9522 1.0955 1.0955
H4 2.3861 1.0949 3.7360 4.6183 1.7808 1.7808 3.9667 3.9667
H5 2.3861 3.7360 1.0949 4.6183 3.9667 3.9667 1.7808 1.7808
H6 2.4372 1.0955 2.9522 1.7808 3.9667 1.7912 3.2571 2.7204
H7 2.4372 1.0955 2.9522 1.7808 3.9667 1.7912 2.7204 3.2571
H8 2.4372 2.9522 1.0955 3.9667 1.7808 3.2571 2.7204 1.7912
H9 2.4372 2.9522 1.0955 3.9667 1.7808 2.7204 3.2571 1.7912
Maximum atom distance is 4.6183Å 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 98.865
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 107.364 S1 C2 H6 111.081
S1 C2 H7 111.081 S1 C3 H5 107.364
S1 C3 H8 111.081 S1 C3 H9 111.081
H4 C2 H6 108.782 H4 C2 H7 108.782
H5 C3 H8 108.782 H5 C3 H9 108.782
H6 C2 H7 109.670 H8 C3 H9 109.670

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