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Geometry for CH3SCH3 (Dimethyl sulfide) 1A1 C2V

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

CID/daug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.6587   0.6587 0.0000 0.0000
C2 0.0000 1.3680 -0.5111   -0.5111 0.0000 1.3680
C3 0.0000 -1.3680 -0.5111   -0.5111 0.0000 -1.3680
H4 0.0000 2.2851 0.0628   0.0628 0.0000 2.2851
H5 0.0000 -2.2851 0.0628   0.0628 0.0000 -2.2851
H6 0.8861 1.3416 -1.1330   -1.1330 0.8861 1.3416
H7 -0.8861 1.3416 -1.1330   -1.1330 -0.8861 1.3416
H8 -0.8861 -1.3416 -1.1330   -1.1330 -0.8861 -1.3416
H9 0.8861 -1.3416 -1.1330   -1.1330 0.8861 -1.3416
Atom - Atom Distances (Å)
  S1 C2 C3 H4 H5 H6 H7 H8 H9
S1 1.8000 1.8000 2.3615 2.3615 2.4074 2.4074 2.4074 2.4074
C2 1.8000 2.7361 1.0818 3.6979 1.0829 1.0829 2.9179 2.9179
C3 1.8000 2.7361 3.6979 1.0818 2.9179 2.9179 1.0829 1.0829
H4 2.3615 1.0818 3.6979 4.5701 1.7622 1.7622 3.9202 3.9202
H5 2.3615 3.6979 1.0818 4.5701 3.9202 3.9202 1.7622 1.7622
H6 2.4074 1.0829 2.9179 1.7622 3.9202 1.7723 3.2157 2.6833
H7 2.4074 1.0829 2.9179 1.7622 3.9202 1.7723 2.6833 3.2157
H8 2.4074 2.9179 1.0829 3.9202 1.7622 3.2157 2.6833 1.7723
H9 2.4074 2.9179 1.0829 3.9202 1.7622 2.6833 3.2157 1.7723
Maximum atom distance is 4.5701Å 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 98.934
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H4 107.428 S1 C2 H6 110.775
S1 C2 H7 110.775 S1 C3 H5 107.428
S1 C3 H8 110.775 S1 C3 H9 110.775
H4 C2 H6 108.985 H4 C2 H7 108.985
H5 C3 H8 108.985 H5 C3 H9 108.985
H6 C2 H7 109.829 H8 C3 H9 109.829

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