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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

B97D3/6-311+G(3df,2p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -2.6829 -1.3245 0.1307   -2.6829 1.3258 -0.1174
H2 -2.6829 1.3245 -0.1306   -2.6829 -1.3257 0.1173
S3 2.3190 0.0000 0.0000   2.3190 -0.0000 -0.0000
C4 0.6832 0.0000 0.0001   0.6832 -0.0000 -0.0001
S5 -0.2836 1.4673 -0.0859   -0.2836 -1.4681 0.0712
S6 -0.2836 -1.4673 0.0858   -0.2836 1.4681 -0.0711
H7 -2.0130 0.6684 1.3872   -2.0130 -0.6544 -1.3938
C8 -1.8947 0.7004 0.3003   -1.8947 -0.6974 -0.3073
H9 -2.0131 -0.6683 -1.3871   -2.0131 0.6544 1.3937
C10 -1.8947 -0.7004 -0.3002   -1.8947 0.6974 0.3072
Atom - Atom Distances (Å)
  H1 H2 S3 C4 S5 S6 H7 C8 H9 C10
H1 2.6619 5.1759 3.6197 3.6875 2.4040 2.4493 2.1796 1.7840 1.0937
H2 2.6619 5.1759 3.6197 2.4040 3.6875 1.7840 1.0937 2.4493 2.1795
S3 5.1759 5.1759 1.6357 2.9889 2.9889 4.5975 4.2821 4.5976 4.2821
C4 3.6197 3.6197 1.6357 1.7593 1.7593 3.1049 2.6883 3.1050 2.6883
S5 3.6875 2.4040 2.9889 1.7593 2.9396 2.4082 1.8257 3.0406 2.7094
S6 2.4040 3.6875 2.9889 1.7593 2.9396 3.0407 2.7094 2.4081 1.8257
H7 2.4493 1.7840 4.5975 3.1049 2.4082 3.0407 1.0938 3.0795 2.1760
C8 2.1796 1.0937 4.2821 2.6883 1.8257 2.7094 1.0938 2.1760 1.5242
H9 1.7840 2.4493 4.5976 3.1050 3.0406 2.4081 3.0795 2.1760 1.0938
C10 1.0937 2.1795 4.2821 2.6883 2.7094 1.8257 2.1760 1.5242 1.0938
Maximum atom distance is 5.1759Å 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 123.438 S3 C4 S6 123.428
C4 S5 C8 97.169 C4 S6 C10 97.375
S5 C4 S6 113.025 S5 C8 C10 107.479
S6 C10 C8 107.598
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C10 S6 108.482 H1 C10 C8 111.637
H1 C10 H9 109.213 H2 C8 S5 108.507
H2 C8 H7 109.242 H2 C8 C10 111.628
S5 C8 H7 108.642 S6 C10 H9 108.626
H7 C8 C10 111.247 C8 C10 H9 111.191

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