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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

CCD/6-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.5847 0.4043   1.5847 0.0000 0.4043
C2 1.3724 -0.7924 0.4043   -0.7924 1.3724 0.4043
C3 -1.3724 -0.7924 0.4043   -0.7924 -1.3724 0.4043
S4 1.5430 0.8908 -0.2542   0.8908 1.5430 -0.2542
S5 0.0000 -1.7817 -0.2542   -1.7817 -0.0000 -0.2542
S6 -1.5430 0.8908 -0.2542   0.8908 -1.5430 -0.2542
H7 0.0000 1.5127 1.4983   1.5127 0.0000 1.4983
H8 1.3100 -0.7564 1.4983   -0.7564 1.3100 1.4983
H9 -1.3100 -0.7564 1.4983   -0.7564 -1.3100 1.4983
H10 0.0000 2.6468 0.1427   2.6468 0.0000 0.1427
H11 2.2922 -1.3234 0.1427   -1.3234 2.2922 0.1427
H12 -2.2922 -1.3234 0.1427   -1.3234 -2.2922 0.1427
Atom - Atom Distances (Å)
  C1 C2 C3 S4 S5 S6 H7 H8 H9 H10 H11 H12
C1 2.7448 2.7448 1.8154 3.4302 1.8154 1.0963 2.8972 2.8972 1.0938 3.7121 3.7121
C2 2.7448 2.7448 1.8154 1.8154 3.4302 2.8972 1.0963 2.8972 3.7121 1.0938 3.7121
C3 2.7448 2.7448 3.4302 1.8154 1.8154 2.8972 2.8972 1.0963 3.7121 3.7121 1.0938
S4 1.8154 1.8154 3.4302 3.0860 3.0860 2.4163 2.4163 3.7315 2.3710 2.3710 4.4462
S5 3.4302 1.8154 1.8154 3.0860 3.0860 3.7315 2.4163 2.4163 4.4462 2.3710 2.3710
S6 1.8154 3.4302 1.8154 3.0860 3.0860 2.4163 3.7315 2.4163 2.3710 4.4462 2.3710
H7 1.0963 2.8972 2.8972 2.4163 3.7315 2.4163 2.6201 2.6201 1.7674 3.8904 3.8904
H8 2.8972 1.0963 2.8972 2.4163 2.4163 3.7315 2.6201 2.6201 3.8904 1.7674 3.8904
H9 2.8972 2.8972 1.0963 3.7315 2.4163 2.4163 2.6201 2.6201 3.8904 3.8904 1.7674
H10 1.0938 3.7121 3.7121 2.3710 4.4462 2.3710 1.7674 3.8904 3.8904 4.5843 4.5843
H11 3.7121 1.0938 3.7121 2.3710 2.3710 4.4462 3.8904 1.7674 3.8904 4.5843 4.5843
H12 3.7121 3.7121 1.0938 4.4462 2.3710 2.3710 3.8904 3.8904 1.7674 4.5843 4.5843
Maximum atom distance is 4.5843Å 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 98.219 C1 S6 C3 98.219
C2 S5 C3 98.219 S4 C1 S6 116.406
S4 C2 S5 116.406 S5 C3 S6 116.406
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S4 C1 H7 109.683 S4 C1 H10 106.522
S4 C2 H8 109.683 S4 C2 H11 106.522
S5 C2 H8 109.683 S5 C2 H11 106.522
S5 C3 H9 109.683 S5 C3 H12 106.522
S6 C1 H7 109.683 S6 C1 H10 106.522
S6 C3 H9 109.683 S6 C3 H12 106.522
H7 C1 H10 107.601 H8 C2 H11 107.601
H9 C3 H12 107.601

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