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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

PBEPBEultrafine/6-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.5981 0.4070   0.0000 1.5981 0.4070
C2 1.3840 -0.7990 0.4070   1.3840 -0.7990 0.4070
C3 -1.3840 -0.7990 0.4070   -1.3840 -0.7990 0.4070
S4 1.5594 0.9003 -0.2556   1.5594 0.9003 -0.2556
S5 0.0000 -1.8006 -0.2556   0.0000 -1.8006 -0.2556
S6 -1.5594 0.9003 -0.2556   -1.5594 0.9003 -0.2556
H7 0.0000 1.5210 1.5093   0.0000 1.5210 1.5093
H8 1.3172 -0.7605 1.5093   1.3172 -0.7605 1.5093
H9 -1.3172 -0.7605 1.5093   -1.3172 -0.7605 1.5093
H10 0.0000 2.6658 0.1388   0.0000 2.6658 0.1388
H11 2.3087 -1.3329 0.1388   2.3087 -1.3329 0.1388
H12 -2.3087 -1.3329 0.1388   -2.3087 -1.3329 0.1388
Atom - Atom Distances (Å)
  C1 C2 C3 S4 S5 S6 H7 H8 H9 H10 H11 H12
C1 2.7680 2.7680 1.8324 3.4627 1.8324 1.1050 2.9177 2.9177 1.1009 3.7407 3.7407
C2 2.7680 2.7680 1.8324 1.8324 3.4627 2.9177 1.1050 2.9177 3.7407 1.1009 3.7407
C3 2.7680 2.7680 3.4627 1.8324 1.8324 2.9177 2.9177 1.1050 3.7407 3.7407 1.1009
S4 1.8324 1.8324 3.4627 3.1188 3.1188 2.4355 2.4355 3.7614 2.3884 2.3884 4.4838
S5 3.4627 1.8324 1.8324 3.1188 3.1188 3.7614 2.4355 2.4355 4.4838 2.3884 2.3884
S6 1.8324 3.4627 1.8324 3.1188 3.1188 2.4355 3.7614 2.4355 2.3884 4.4838 2.3884
H7 1.1050 2.9177 2.9177 2.4355 3.7614 2.4355 2.6345 2.6345 1.7857 3.9183 3.9183
H8 2.9177 1.1050 2.9177 2.4355 2.4355 3.7614 2.6345 2.6345 3.9183 1.7857 3.9183
H9 2.9177 2.9177 1.1050 3.7614 2.4355 2.4355 2.6345 2.6345 3.9183 3.9183 1.7857
H10 1.1009 3.7407 3.7407 2.3884 4.4838 2.3884 1.7857 3.9183 3.9183 4.6173 4.6173
H11 3.7407 1.1009 3.7407 2.3884 2.3884 4.4838 3.9183 1.7857 3.9183 4.6173 4.6173
H12 3.7407 3.7407 1.1009 4.4838 2.3884 2.3884 3.9183 3.9183 1.7857 4.6173 4.6173
Maximum atom distance is 4.6173Å 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 98.102 C1 S6 C3 98.102
C2 S5 C3 98.102 S4 C1 S6 116.646
S4 C2 S5 116.646 S5 C3 S6 116.646
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S4 C1 H7 109.521 S4 C1 H10 106.334
S4 C2 H8 109.521 S4 C2 H11 106.334
S5 C2 H8 109.521 S5 C2 H11 106.334
S5 C3 H9 109.521 S5 C3 H12 106.334
S6 C1 H7 109.521 S6 C1 H10 106.334
S6 C3 H9 109.521 S6 C3 H12 106.334
H7 C1 H10 108.099 H8 C2 H11 108.099
H9 C3 H12 108.099

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