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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

PBEPBE/cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.5975 0.4100   1.5975 0.0000 0.4100
C2 1.3835 -0.7988 0.4100   -0.7988 1.3835 0.4100
C3 -1.3835 -0.7988 0.4100   -0.7988 -1.3835 0.4100
S4 1.5591 0.9001 -0.2574   0.9001 1.5591 -0.2574
S5 0.0000 -1.8003 -0.2574   -1.8003 -0.0000 -0.2574
S6 -1.5591 0.9001 -0.2574   0.9001 -1.5591 -0.2574
H7 0.0000 1.5123 1.5182   1.5123 0.0000 1.5182
H8 1.3097 -0.7562 1.5182   -0.7562 1.3097 1.5182
H9 -1.3097 -0.7562 1.5182   -0.7562 -1.3097 1.5182
H10 0.0000 2.6711 0.1407   2.6711 0.0000 0.1407
H11 2.3133 -1.3356 0.1407   -1.3356 2.3133 0.1407
H12 -2.3133 -1.3356 0.1407   -1.3356 -2.3133 0.1407
Atom - Atom Distances (Å)
  C1 C2 C3 S4 S5 S6 H7 H8 H9 H10 H11 H12
C1 2.7670 2.7670 1.8337 3.4627 1.8337 1.1115 2.9126 2.9126 1.1069 3.7452 3.7452
C2 2.7670 2.7670 1.8337 1.8337 3.4627 2.9126 1.1115 2.9126 3.7452 1.1069 3.7452
C3 2.7670 2.7670 3.4627 1.8337 1.8337 2.9126 2.9126 1.1115 3.7452 3.7452 1.1069
S4 1.8337 1.8337 3.4627 3.1181 3.1181 2.4410 2.4410 3.7585 2.3928 2.3928 4.4891
S5 3.4627 1.8337 1.8337 3.1181 3.1181 3.7585 2.4410 2.4410 4.4891 2.3928 2.3928
S6 1.8337 3.4627 1.8337 3.1181 3.1181 2.4410 3.7585 2.4410 2.3928 4.4891 2.3928
H7 1.1115 2.9126 2.9126 2.4410 3.7585 2.4410 2.6195 2.6195 1.8001 3.9191 3.9191
H8 2.9126 1.1115 2.9126 2.4410 2.4410 3.7585 2.6195 2.6195 3.9191 1.8001 3.9191
H9 2.9126 2.9126 1.1115 3.7585 2.4410 2.4410 2.6195 2.6195 3.9191 3.9191 1.8001
H10 1.1069 3.7452 3.7452 2.3928 4.4891 2.3928 1.8001 3.9191 3.9191 4.6266 4.6266
H11 3.7452 1.1069 3.7452 2.3928 2.3928 4.4891 3.9191 1.8001 3.9191 4.6266 4.6266
H12 3.7452 3.7452 1.1069 4.4891 2.3928 2.3928 3.9191 3.9191 1.8001 4.6266 4.6266
Maximum atom distance is 4.6266Å between atoms H11 and H12.
picture of 1,3,5-Trithiane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S4 C2 97.959 C1 S6 C3 97.959
C2 S5 C3 97.959 S4 C1 S6 116.474
S4 C2 S5 116.474 S5 C3 S6 116.474
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S4 C1 H7 109.497 S4 C1 H10 106.282
S4 C2 H8 109.497 S4 C2 H11 106.282
S5 C2 H8 109.497 S5 C2 H11 106.282
S5 C3 H9 109.497 S5 C3 H12 106.282
S6 C1 H7 109.497 S6 C1 H10 106.282
S6 C3 H9 109.497 S6 C3 H12 106.282
H7 C1 H10 108.472 H8 C2 H11 108.472
H9 C3 H12 108.472

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