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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

QCISD/6-311G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.5768 0.4085   1.5768 -0.0000 0.4085
C2 1.3656 -0.7884 0.4085   -0.7884 1.3656 0.4085
C3 -1.3656 -0.7884 0.4085   -0.7884 -1.3656 0.4085
S4 1.5435 0.8912 -0.2569   0.8912 1.5435 -0.2569
S5 0.0000 -1.7823 -0.2569   -1.7823 0.0000 -0.2569
S6 -1.5435 0.8912 -0.2569   0.8912 -1.5435 -0.2569
H7 0.0000 1.4900 1.5003   1.4900 -0.0000 1.5003
H8 1.2904 -0.7450 1.5003   -0.7450 1.2904 1.5003
H9 -1.2904 -0.7450 1.5003   -0.7450 -1.2904 1.5003
H10 0.0000 2.6405 0.1589   2.6405 -0.0000 0.1589
H11 2.2868 -1.3203 0.1589   -1.3203 2.2868 0.1589
H12 -2.2868 -1.3203 0.1589   -1.3203 -2.2868 0.1589
Atom - Atom Distances (Å)
  C1 C2 C3 S4 S5 S6 H7 H8 H9 H10 H11 H12
C1 2.7311 2.7311 1.8153 3.4244 1.8153 1.0953 2.8719 2.8719 1.0926 3.6993 3.6993
C2 2.7311 2.7311 1.8153 1.8153 3.4244 2.8719 1.0953 2.8719 3.6993 1.0926 3.6993
C3 2.7311 2.7311 3.4244 1.8153 1.8153 2.8719 2.8719 1.0953 3.6993 3.6993 1.0926
S4 1.8153 1.8153 3.4244 3.0870 3.0870 2.4143 2.4143 3.7142 2.3697 2.3697 4.4423
S5 3.4244 1.8153 1.8153 3.0870 3.0870 3.7142 2.4143 2.4143 4.4423 2.3697 2.3697
S6 1.8153 3.4244 1.8153 3.0870 3.0870 2.4143 3.7142 2.4143 2.3697 4.4423 2.3697
H7 1.0953 2.8719 2.8719 2.4143 3.7142 2.4143 2.5807 2.5807 1.7672 3.8634 3.8634
H8 2.8719 1.0953 2.8719 2.4143 2.4143 3.7142 2.5807 2.5807 3.8634 1.7672 3.8634
H9 2.8719 2.8719 1.0953 3.7142 2.4143 2.4143 2.5807 2.5807 3.8634 3.8634 1.7672
H10 1.0926 3.6993 3.6993 2.3697 4.4423 2.3697 1.7672 3.8634 3.8634 4.5735 4.5735
H11 3.6993 1.0926 3.6993 2.3697 2.3697 4.4423 3.8634 1.7672 3.8634 4.5735 4.5735
H12 3.6993 3.6993 1.0926 4.4423 2.3697 2.3697 3.8634 3.8634 1.7672 4.5735 4.5735
Maximum atom distance is 4.5735Å 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 97.573 C1 S6 C3 97.573
C2 S5 C3 97.573 S4 C1 S6 116.487
S4 C2 S5 116.487 S5 C3 S6 116.487
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S4 C1 H7 109.598 S4 C1 H10 106.501
S4 C2 H8 109.598 S4 C2 H11 106.501
S5 C2 H8 109.598 S5 C2 H11 106.501
S5 C3 H9 109.598 S5 C3 H12 106.501
S6 C1 H7 109.598 S6 C1 H10 106.501
S6 C3 H9 109.598 S6 C3 H12 106.501
H7 C1 H10 107.749 H8 C2 H11 107.749
H9 C3 H12 107.749

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