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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

PBEPBE/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -2.7080 -1.3339 0.1170   -2.7080 1.3326 -0.1306
H2 -2.7080 1.3339 -0.1169   -2.7080 -1.3326 0.1304
S3 2.3393 -0.0000 0.0001   2.3393 0.0000 -0.0001
C4 0.6885 -0.0000 -0.0002   0.6885 0.0000 0.0002
S5 -0.2890 1.4834 -0.0867   -0.2890 -1.4824 0.1018
S6 -0.2890 -1.4834 0.0867   -0.2890 1.4824 -0.1018
H7 -2.0158 0.6577 1.4102   -2.0158 -0.6720 -1.4034
C8 -1.9053 0.6976 0.3075   -1.9053 -0.7007 -0.3004
H9 -2.0159 -0.6577 -1.4101   -2.0159 0.6720 1.4034
C10 -1.9054 -0.6976 -0.3074   -1.9054 0.7006 0.3003
Atom - Atom Distances (Å)
  H1 H2 S3 C4 S5 S6 H7 C8 H9 C10
H1 2.6780 5.2219 3.6509 3.7188 2.4238 2.4734 2.1926 1.8078 1.1087
H2 2.6780 5.2219 3.6509 2.4238 3.7188 1.8078 1.1087 2.4734 2.1926
S3 5.2219 5.2219 1.6509 3.0193 3.0193 4.6247 4.3126 4.6249 4.3126
C4 3.6509 3.6509 1.6509 1.7786 1.7786 3.1201 2.7035 3.1199 2.7035
S5 3.7188 2.4238 3.0193 1.7786 2.9718 2.4299 1.8399 3.0525 2.7236
S6 2.4238 3.7188 3.0193 1.7786 2.9718 3.0525 2.7235 2.4299 1.8399
H7 2.4734 1.8078 4.6247 3.1201 2.4299 3.0525 1.1089 3.1120 2.1907
C8 2.1926 1.1087 4.3126 2.7035 1.8399 2.7235 1.1089 2.1907 1.5246
H9 1.8078 2.4734 4.6249 3.1199 3.0525 2.4299 3.1120 2.1907 1.1089
C10 1.1087 2.1926 4.3126 2.7035 2.7236 1.8399 2.1907 1.5246 1.1089
Maximum atom distance is 5.2219Å 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 123.339 S3 C4 S6 123.339
C4 S5 C8 96.671 C4 S6 C10 96.670
S5 C4 S6 113.322 S5 C8 C10 107.723
S6 C10 C8 107.722
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C10 S6 107.988 H1 C10 C8 111.765
H1 C10 H9 109.216 H2 C8 S5 107.988
H2 C8 H7 109.216 H2 C8 C10 111.765
S5 C8 H7 108.416 S6 C10 H9 108.416
H7 C8 C10 111.601 C8 C10 H9 111.601

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