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Geometry for C3H6S3 (1,3,5-Trithiane) 1A1 C3V

1910171554
InChI=1S/C3H6S3/c1-4-2-6-3-5-1/h1-3H2 INChIKey=LORRLQMLLQLPSJ-UHFFFAOYSA-N

wB97X-D/cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.5853 0.4021   1.5853 -0.0000 0.4021
C2 1.3729 -0.7926 0.4021   -0.7926 1.3729 0.4021
C3 -1.3729 -0.7926 0.4021   -0.7926 -1.3729 0.4021
S4 1.5365 0.8871 -0.2522   0.8871 1.5365 -0.2522
S5 0.0000 -1.7742 -0.2522   -1.7742 0.0000 -0.2522
S6 -1.5365 0.8871 -0.2522   0.8871 -1.5365 -0.2522
H7 0.0000 1.5100 1.4899   1.5100 -0.0000 1.4899
H8 1.3077 -0.7550 1.4899   -0.7550 1.3077 1.4899
H9 -1.3077 -0.7550 1.4899   -0.7550 -1.3077 1.4899
H10 0.0000 2.6383 0.1323   2.6383 -0.0000 0.1323
H11 2.2848 -1.3191 0.1323   -1.3191 2.2848 0.1323
H12 -2.2848 -1.3191 0.1323   -1.3191 -2.2848 0.1323
Atom - Atom Distances (Å)
  C1 C2 C3 S4 S5 S6 H7 H8 H9 H10 H11 H12
C1 2.7458 2.7458 1.8101 3.4226 1.8101 1.0904 2.8932 2.8932 1.0870 3.7052 3.7052
C2 2.7458 2.7458 1.8101 1.8101 3.4226 2.8932 1.0904 2.8932 3.7052 1.0870 3.7052
C3 2.7458 2.7458 3.4226 1.8101 1.8101 2.8932 2.8932 1.0904 3.7052 3.7052 1.0870
S4 1.8101 1.8101 3.4226 3.0731 3.0731 2.4049 2.4049 3.7177 2.3612 2.3612 4.4292
S5 3.4226 1.8101 1.8101 3.0731 3.0731 3.7177 2.4049 2.4049 4.4292 2.3612 2.3612
S6 1.8101 3.4226 1.8101 3.0731 3.0731 2.4049 3.7177 2.4049 2.3612 4.4292 2.3612
H7 1.0904 2.8932 2.8932 2.4049 3.7177 2.4049 2.6155 2.6155 1.7652 3.8817 3.8817
H8 2.8932 1.0904 2.8932 2.4049 2.4049 3.7177 2.6155 2.6155 3.8817 1.7652 3.8817
H9 2.8932 2.8932 1.0904 3.7177 2.4049 2.4049 2.6155 2.6155 3.8817 3.8817 1.7652
H10 1.0870 3.7052 3.7052 2.3612 4.4292 2.3612 1.7652 3.8817 3.8817 4.5696 4.5696
H11 3.7052 1.0870 3.7052 2.3612 2.3612 4.4292 3.8817 1.7652 3.8817 4.5696 4.5696
H12 3.7052 3.7052 1.0870 4.4292 2.3612 2.3612 3.8817 3.8817 1.7652 4.5696 4.5696
Maximum atom distance is 4.5696Å between atoms H10 and H11.
picture of 1,3,5-Trithiane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S4 C2 98.658 C1 S6 C3 98.658
C2 S5 C3 98.658 S4 C1 S6 116.177
S4 C2 S5 116.177 S5 C3 S6 116.177
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S4 C1 H7 109.511 S4 C1 H10 106.493
S4 C2 H8 109.511 S4 C2 H11 106.493
S5 C2 H8 109.511 S5 C2 H11 106.493
S5 C3 H9 109.511 S5 C3 H12 106.493
S6 C1 H7 109.511 S6 C1 H10 106.493
S6 C3 H9 109.511 S6 C3 H12 106.493
H7 C1 H10 108.330 H8 C2 H11 108.330
H9 C3 H12 108.330

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