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Geometry for C3H4S3 (1,3-Dithiolane-2-thione) 1A C1

1910171554
InChI=1S/C3H4S3/c4-3-5-1-2-6-3/h1-2H2 INChIKey=XCWPBWWTGHQKDR-UHFFFAOYSA-N

TPSSh/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -2.6788 1.3243 -0.1319   -2.6788 -1.3256 0.1186
H2 -2.6786 -1.3251 0.1274   -2.6786 1.3263 -0.1141
S3 2.3171 0.0002 -0.0016   2.3171 -0.0002 0.0016
C4 0.6829 0.0004 0.0056   0.6829 -0.0003 -0.0056
S5 -0.2831 -1.4676 0.0869   -0.2831 1.4683 -0.0721
S6 -0.2836 1.4674 -0.0859   -0.2836 -1.4682 0.0712
H7 -2.0086 -0.6686 -1.3908   -2.0086 0.6546 1.3974
C8 -1.8934 -0.6991 -0.3045   -1.8934 0.6960 0.3115
H9 -2.0121 0.6683 1.3880   -2.0121 -0.6543 -1.3946
C10 -1.8944 0.6987 0.3020   -1.8944 -0.6956 -0.3089
Atom - Atom Distances (Å)
  H1 H2 S3 C4 S5 S6 H7 C8 H9 C10
H1 2.6621 5.1701 3.6157 3.6854 2.4000 2.4507 2.1774 1.7846 1.0931
H2 2.6621 5.1701 3.6154 2.4000 3.6851 1.7846 1.0931 2.4509 2.1774
S3 5.1701 5.1701 1.6342 2.9872 2.9872 4.5923 4.2789 4.5956 4.2799
C4 3.6157 3.6154 1.6342 1.7592 1.7591 3.1050 2.6875 3.1016 2.6867
S5 3.6854 2.4000 2.9872 1.7592 2.9400 2.4081 1.8267 3.0404 2.7084
S6 2.4000 3.6851 2.9872 1.7591 2.9400 3.0398 2.7079 2.4081 1.8266
H7 2.4507 1.7846 4.5923 3.1050 2.4081 3.0398 1.0928 3.0836 2.1789
C8 2.1774 1.0931 4.2789 2.6875 1.8267 2.7079 1.0928 2.1790 1.5237
H9 1.7846 2.4509 4.5956 3.1016 3.0404 2.4081 3.0836 2.1790 1.0928
C10 1.0931 2.1774 4.2799 2.6867 2.7084 1.8266 2.1789 1.5237 1.0928
Maximum atom distance is 5.1701Å between atoms H2 and S3.
picture of 1,3-Dithiolane-2-thione
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S3 C4 S5 123.315 S3 C4 S6 123.316
C4 S5 C8 97.073 C4 S6 C10 97.038
S5 C4 S6 113.366 S5 C8 C10 107.534
S6 C10 C8 107.514
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C10 S6 107.920 H1 C10 C8 111.567
H1 C10 H9 109.457 H2 C8 S5 107.916
H2 C8 H7 109.452 H2 C8 C10 111.568
S5 C8 H7 108.521 S6 C10 H9 108.524
H7 C8 C10 111.713 C8 C10 H9 111.722

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