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Geometry for CH3SSSCH3 (dimethyl trisulfide) 1A C2

1910171554
InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3 INChIKey=YWHLKYXPLRWGSE-UHFFFAOYSA-N

CCSD/6-311G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 1.0824   0.0000 0.0000 1.0824
S2 0.0000 1.6649 -0.1696   1.5203 0.6788 -0.1696
S3 0.0000 -1.6649 -0.1696   -1.5203 -0.6788 -0.1696
C4 1.7531 1.7380 -0.6261   0.8723 2.3093 -0.6261
C5 -1.7531 -1.7380 -0.6261   -0.8723 -2.3093 -0.6261
H6 1.8792 2.6143 -1.2690   1.6210 2.7818 -1.2690
H7 -1.8792 -2.6143 -1.2690   -1.6210 -2.7818 -1.2690
H8 2.3805 1.8450 0.2609   0.7141 2.9259 0.2609
H9 2.0420 0.8428 -1.1815   -0.0630 2.2082 -1.1815
H10 -2.3805 -1.8450 0.2609   -0.7141 -2.9259 0.2609
H11 -2.0420 -0.8428 -1.1815   0.0630 -2.2082 -1.1815
Atom - Atom Distances (Å)
  S1 S2 S3 C4 C5 H6 H7 H8 H9 H10 H11
S1 2.0831 2.0831 3.0021 3.0021 3.9869 3.9869 3.1218 3.1631 3.1218 3.1631
S2 2.0831 3.3299 1.8130 3.8551 2.3752 4.8013 2.4258 2.4228 4.2628 3.3886
S3 2.0831 3.3299 3.8551 1.8130 4.8013 2.3752 4.2628 3.3886 2.4258 2.4228
C4 3.0021 1.8130 3.8551 4.9372 1.0942 5.7052 1.0917 1.0924 5.5417 4.6229
C5 3.0021 3.8551 1.8130 4.9372 5.7052 1.0942 5.5417 4.6229 1.0917 1.0924
H6 3.9869 2.3752 4.8013 1.0942 5.7052 6.4393 1.7843 1.7812 6.3538 5.2283
H7 3.9869 4.8013 2.3752 5.7052 1.0942 6.4393 6.3538 5.2283 1.7843 1.7812
H8 3.1218 2.4258 4.2628 1.0917 5.5417 1.7843 6.3538 1.7887 6.0235 5.3724
H9 3.1631 2.4228 3.3886 1.0924 4.6229 1.7812 5.2283 1.7887 5.3724 4.4182
H10 3.1218 4.2628 2.4258 5.5417 1.0917 6.3538 1.7843 6.0235 5.3724 1.7887
H11 3.1631 3.3886 2.4228 4.6229 1.0924 5.2283 1.7812 5.3724 4.4182 1.7887
Maximum atom distance is 6.4393Å between atoms H6 and H7.
picture of dimethyl trisulfide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 S2 C4 100.577 S1 S3 C5 100.577
S2 S1 S3 106.118
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C4 H6 106.962 S2 C4 H8 110.798
S2 C4 H9 110.533 S3 C5 H7 106.962
S3 C5 H10 110.798 S3 C5 H11 110.533
H6 C4 H8 109.430 H6 C4 H9 109.095
H7 C5 H10 109.430 H7 C5 H11 109.095
H8 C4 H9 109.957 H10 C5 H11 109.957

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