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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

HF/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 2.7079 1.3239 0.1074   2.7079 -1.3228 -0.1203
H2 2.7079 -1.3239 -0.1072   2.7079 1.3228 0.1201
S3 -2.3560 -0.0000 0.0001   -2.3560 0.0000 -0.0001
C4 -0.7017 0.0000 -0.0004   -0.7017 -0.0000 0.0004
S5 0.2852 -1.5125 -0.0853   0.2852 1.5116 0.1001
S6 0.2852 1.5125 0.0853   0.2852 -1.5116 -0.1000
H7 2.0360 -0.6473 1.3867   2.0360 0.6608 -1.3803
C8 1.9411 -0.6930 0.3146   1.9411 0.6961 -0.3078
H9 2.0361 0.6472 -1.3866   2.0361 -0.6607 1.3802
C10 1.9411 0.6930 -0.3145   1.9411 -0.6961 0.3077
Atom - Atom Distances (Å)
  H1 H2 S3 C4 S5 S6 H7 C8 H9 C10
H1 2.6565 5.2352 3.6592 3.7352 2.4301 2.4441 2.1677 1.7723 1.0788
H2 2.6565 5.2352 3.6592 2.4301 3.7352 1.7723 1.0789 2.4441 2.1677
S3 5.2352 5.2352 1.6543 3.0448 3.0448 4.6509 4.3640 4.6511 4.3640
C4 3.6592 3.6592 1.6543 1.8080 1.8080 3.1366 2.7503 3.1362 2.7501
S5 3.7352 2.4301 3.0448 1.8080 3.0298 2.4455 1.8903 3.0698 2.7675
S6 2.4301 3.7352 3.0448 1.8080 3.0298 3.0698 2.7675 2.4456 1.8903
H7 2.4441 1.7723 4.6509 3.1366 2.4455 3.0698 1.0773 3.0605 2.1678
C8 2.1677 1.0789 4.3640 2.7503 1.8903 2.7675 1.0773 2.1678 1.5221
H9 1.7723 2.4441 4.6511 3.1362 3.0698 2.4456 3.0605 2.1678 1.0773
C10 1.0788 2.1677 4.3640 2.7501 2.7675 1.8903 2.1678 1.5221 1.0773
Maximum atom distance is 5.2352Å 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 123.081 S3 C4 S6 123.083
C4 S5 C8 96.060 C4 S6 C10 96.055
S5 C4 S6 113.835 S5 C8 C10 107.898
S6 C10 C8 107.901
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C10 S6 106.645 H1 C10 C8 111.771
H1 C10 H9 110.567 H2 C8 S5 106.644
H2 C8 H7 110.567 H2 C8 C10 111.773
S5 C8 H7 107.825 S6 C10 H9 107.826
H7 C8 C10 111.877 C8 C10 H9 111.874

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