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

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

MP3/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.5833 0.4045   0.0000 1.5833 0.4045
C2 1.3712 -0.7917 0.4045   1.3712 -0.7917 0.4045
C3 -1.3712 -0.7917 0.4045   -1.3712 -0.7917 0.4045
S4 1.5427 0.8907 -0.2538   1.5427 0.8907 -0.2538
S5 0.0000 -1.7814 -0.2538   0.0000 -1.7814 -0.2538
S6 -1.5427 0.8907 -0.2538   -1.5427 0.8907 -0.2538
H7 0.0000 1.5114 1.4920   0.0000 1.5114 1.4920
H8 1.3089 -0.7557 1.4920   1.3089 -0.7557 1.4920
H9 -1.3089 -0.7557 1.4920   -1.3089 -0.7557 1.4920
H10 0.0000 2.6376 0.1420   0.0000 2.6376 0.1420
H11 2.2843 -1.3188 0.1420   2.2843 -1.3188 0.1420
H12 -2.2843 -1.3188 0.1420   -2.2843 -1.3188 0.1420
Atom - Atom Distances (Å)
  C1 C2 C3 S4 S5 S6 H7 H8 H9 H10 H11 H12
C1 2.7424 2.7424 1.8147 3.4285 1.8147 1.0899 2.8925 2.8925 1.0865 3.7026 3.7026
C2 2.7424 2.7424 1.8147 1.8147 3.4285 2.8925 1.0899 2.8925 3.7026 1.0865 3.7026
C3 2.7424 2.7424 3.4285 1.8147 1.8147 2.8925 2.8925 1.0899 3.7026 3.7026 1.0865
S4 1.8147 1.8147 3.4285 3.0854 3.0854 2.4110 2.4110 3.7269 2.3640 2.3640 4.4367
S5 3.4285 1.8147 1.8147 3.0854 3.0854 3.7269 2.4110 2.4110 4.4367 2.3640 2.3640
S6 1.8147 3.4285 1.8147 3.0854 3.0854 2.4110 3.7269 2.4110 2.3640 4.4367 2.3640
H7 1.0899 2.8925 2.8925 2.4110 3.7269 2.4110 2.6178 2.6178 1.7581 3.8795 3.8795
H8 2.8925 1.0899 2.8925 2.4110 2.4110 3.7269 2.6178 2.6178 3.8795 1.7581 3.8795
H9 2.8925 2.8925 1.0899 3.7269 2.4110 2.4110 2.6178 2.6178 3.8795 3.8795 1.7581
H10 1.0865 3.7026 3.7026 2.3640 4.4367 2.3640 1.7581 3.8795 3.8795 4.5685 4.5685
H11 3.7026 1.0865 3.7026 2.3640 2.3640 4.4367 3.8795 1.7581 3.8795 4.5685 4.5685
H12 3.7026 3.7026 1.0865 4.4367 2.3640 2.3640 3.8795 3.8795 1.7581 4.5685 4.5685
Maximum atom distance is 4.5685Å 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 98.158 C1 S6 C3 98.158
C2 S5 C3 98.158 S4 C1 S6 116.452
S4 C2 S5 116.452 S5 C3 S6 116.452
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S4 C1 H7 109.680 S4 C1 H10 106.424
S4 C2 H8 109.680 S4 C2 H11 106.424
S5 C2 H8 109.680 S5 C2 H11 106.424
S5 C3 H9 109.680 S5 C3 H12 106.424
S6 C1 H7 109.680 S6 C1 H10 106.424
S6 C3 H9 109.680 S6 C3 H12 106.424
H7 C1 H10 107.766 H8 C2 H11 107.766
H9 C3 H12 107.766

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