return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

B97D3/3-21G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.5930 0.4209   0.0000 1.5930 0.4209
C2 1.3796 -0.7965 0.4209   1.3796 -0.7965 0.4209
C3 -1.3796 -0.7965 0.4209   -1.3796 -0.7965 0.4209
S4 1.5573 0.8991 -0.2639   1.5573 0.8991 -0.2639
S5 0.0000 -1.7982 -0.2639   0.0000 -1.7982 -0.2639
S6 -1.5573 0.8991 -0.2639   -1.5573 0.8991 -0.2639
H7 0.0000 1.4770 1.5156   0.0000 1.4770 1.5156
H8 1.2791 -0.7385 1.5156   1.2791 -0.7385 1.5156
H9 -1.2791 -0.7385 1.5156   -1.2791 -0.7385 1.5156
H10 0.0000 2.6640 0.1806   0.0000 2.6640 0.1806
H11 2.3070 -1.3320 0.1806   2.3070 -1.3320 0.1806
H12 -2.3070 -1.3320 0.1806   -2.3070 -1.3320 0.1806
Atom - Atom Distances (Å)
  C1 C2 C3 S4 S5 S6 H7 H8 H9 H10 H11 H12
C1 2.7592 2.7592 1.8373 3.4597 1.8373 1.1008 2.8759 2.8759 1.0976 3.7331 3.7331
C2 2.7592 2.7592 1.8373 1.8373 3.4597 2.8759 1.1008 2.8759 3.7331 1.0976 3.7331
C3 2.7592 2.7592 3.4597 1.8373 1.8373 2.8759 2.8759 1.1008 3.7331 3.7331 1.0976
S4 1.8373 1.8373 3.4597 3.1146 3.1146 2.4343 2.4343 3.7274 2.3953 2.3953 4.4843
S5 3.4597 1.8373 1.8373 3.1146 3.1146 3.7274 2.4343 2.4343 4.4843 2.3953 2.3953
S6 1.8373 3.4597 1.8373 3.1146 3.1146 2.4343 3.7274 2.4343 2.3953 4.4843 2.3953
H7 1.1008 2.8759 2.8759 2.4343 3.7274 2.4343 2.5583 2.5583 1.7864 3.8724 3.8724
H8 2.8759 1.1008 2.8759 2.4343 2.4343 3.7274 2.5583 2.5583 3.8724 1.7864 3.8724
H9 2.8759 2.8759 1.1008 3.7274 2.4343 2.4343 2.5583 2.5583 3.8724 3.8724 1.7864
H10 1.0976 3.7331 3.7331 2.3953 4.4843 2.3953 1.7864 3.8724 3.8724 4.6141 4.6141
H11 3.7331 1.0976 3.7331 2.3953 2.3953 4.4843 3.8724 1.7864 3.8724 4.6141 4.6141
H12 3.7331 3.7331 1.0976 4.4843 2.3953 2.3953 3.8724 3.8724 1.7864 4.6141 4.6141
Maximum atom distance is 4.6141Å 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 97.334 C1 S6 C3 97.334
C2 S5 C3 97.334 S4 C1 S6 115.904
S4 C2 S5 115.904 S5 C3 S6 115.904
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S4 C1 H7 109.320 S4 C1 H10 106.672
S4 C2 H8 109.320 S4 C2 H11 106.672
S5 C2 H8 109.320 S5 C2 H11 106.672
S5 C3 H9 109.320 S5 C3 H12 106.672
S6 C1 H7 109.320 S6 C1 H10 106.672
S6 C3 H9 109.320 S6 C3 H12 106.672
H7 C1 H10 108.701 H8 C2 H11 108.701
H9 C3 H12 108.701

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