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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

CID/6-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.5837 0.3980   1.5837 0.0000 0.3980
C2 1.3715 -0.7918 0.3980   -0.7918 1.3715 0.3980
C3 -1.3715 -0.7918 0.3980   -0.7918 -1.3715 0.3980
S4 1.5357 0.8866 -0.2499   0.8866 1.5357 -0.2499
S5 0.0000 -1.7733 -0.2499   -1.7733 0.0000 -0.2499
S6 -1.5357 0.8866 -0.2499   0.8866 -1.5357 -0.2499
H7 0.0000 1.5259 1.4844   1.5259 0.0000 1.4844
H8 1.3215 -0.7630 1.4844   -0.7630 1.3215 1.4844
H9 -1.3215 -0.7630 1.4844   -0.7630 -1.3215 1.4844
H10 0.0000 2.6347 0.1260   2.6347 0.0000 0.1260
H11 2.2817 -1.3174 0.1260   -1.3174 2.2817 0.1260
H12 -2.2817 -1.3174 0.1260   -1.3174 -2.2817 0.1260
Atom - Atom Distances (Å)
  C1 C2 C3 S4 S5 S6 H7 H8 H9 H10 H11 H12
C1 2.7430 2.7430 1.8067 3.4189 1.8067 1.0879 2.9040 2.9040 1.0856 3.7009 3.7009
C2 2.7430 2.7430 1.8067 1.8067 3.4189 2.9040 1.0879 2.9040 3.7009 1.0856 3.7009
C3 2.7430 2.7430 3.4189 1.8067 1.8067 2.9040 2.9040 1.0879 3.7009 3.7009 1.0856
S4 1.8067 1.8067 3.4189 3.0714 3.0714 2.4031 2.4031 3.7273 2.3570 2.3570 4.4240
S5 3.4189 1.8067 1.8067 3.0714 3.0714 3.7273 2.4031 2.4031 4.4240 2.3570 2.3570
S6 1.8067 3.4189 1.8067 3.0714 3.0714 2.4031 3.7273 2.4031 2.3570 4.4240 2.3570
H7 1.0879 2.9040 2.9040 2.4031 3.7273 2.4031 2.6430 2.6430 1.7534 3.8905 3.8905
H8 2.9040 1.0879 2.9040 2.4031 2.4031 3.7273 2.6430 2.6430 3.8905 1.7534 3.8905
H9 2.9040 2.9040 1.0879 3.7273 2.4031 2.4031 2.6430 2.6430 3.8905 3.8905 1.7534
H10 1.0856 3.7009 3.7009 2.3570 4.4240 2.3570 1.7534 3.8905 3.8905 4.5634 4.5634
H11 3.7009 1.0856 3.7009 2.3570 2.3570 4.4240 3.8905 1.7534 3.8905 4.5634 4.5634
H12 3.7009 3.7009 1.0856 4.4240 2.3570 2.3570 3.8905 3.8905 1.7534 4.5634 4.5634
Maximum atom distance is 4.5634Å 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 98.777 C1 S6 C3 98.777
C2 S5 C3 98.777 S4 C1 S6 116.428
S4 C2 S5 116.428 S5 C3 S6 116.428
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S4 C1 H7 109.733 S4 C1 H10 106.479
S4 C2 H8 109.733 S4 C2 H11 106.479
S5 C2 H8 109.733 S5 C2 H11 106.479
S5 C3 H9 109.733 S5 C3 H12 106.479
S6 C1 H7 109.733 S6 C1 H10 106.479
S6 C3 H9 109.733 S6 C3 H12 106.479
H7 C1 H10 107.553 H8 C2 H11 107.553
H9 C3 H12 107.553

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