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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

HF/6-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.5976 0.3931   0.3931 0.0000 1.5976
C2 1.3836 -0.7988 0.3931   0.3931 1.3836 -0.7988
C3 -1.3836 -0.7988 0.3931   0.3931 -1.3836 -0.7988
S4 1.5389 0.8885 -0.2459   -0.2459 1.5389 0.8885
S5 0.0000 -1.7770 -0.2459   -0.2459 0.0000 -1.7770
S6 -1.5389 0.8885 -0.2459   -0.2459 -1.5389 0.8885
H7 0.0000 1.5589 1.4749   1.4749 0.0000 1.5589
H8 1.3500 -0.7794 1.4749   1.4749 1.3500 -0.7794
H9 -1.3500 -0.7794 1.4749   1.4749 -1.3500 -0.7794
H10 0.0000 2.6383 0.1015   0.1015 0.0000 2.6383
H11 2.2849 -1.3192 0.1015   0.1015 2.2849 -1.3192
H12 -2.2849 -1.3192 0.1015   0.1015 -2.2849 -1.3192
Atom - Atom Distances (Å)
  C1 C2 C3 S4 S5 S6 H7 H8 H9 H10 H11 H12
C1 2.7671 2.7671 1.8109 3.4346 1.8109 1.0825 2.9399 2.9399 1.0808 3.7166 3.7166
C2 2.7671 2.7671 1.8109 1.8109 3.4346 2.9399 1.0825 2.9399 3.7166 1.0808 3.7166
C3 2.7671 2.7671 3.4346 1.8109 1.8109 2.9399 2.9399 1.0825 3.7166 3.7166 1.0808
S4 1.8109 1.8109 3.4346 3.0778 3.0778 2.4039 2.4039 3.7536 2.3560 2.3560 4.4290
S5 3.4346 1.8109 1.8109 3.0778 3.0778 3.7536 2.4039 2.4039 4.4290 2.3560 2.3560
S6 1.8109 3.4346 1.8109 3.0778 3.0778 2.4039 3.7536 2.4039 2.3560 4.4290 2.3560
H7 1.0825 2.9399 2.9399 2.4039 3.7536 2.4039 2.7000 2.7000 1.7468 3.9230 3.9230
H8 2.9399 1.0825 2.9399 2.4039 2.4039 3.7536 2.7000 2.7000 3.9230 1.7468 3.9230
H9 2.9399 2.9399 1.0825 3.7536 2.4039 2.4039 2.7000 2.7000 3.9230 3.9230 1.7468
H10 1.0808 3.7166 3.7166 2.3560 4.4290 2.3560 1.7468 3.9230 3.9230 4.5697 4.5697
H11 3.7166 1.0808 3.7166 2.3560 2.3560 4.4290 3.9230 1.7468 3.9230 4.5697 4.5697
H12 3.7166 3.7166 1.0808 4.4290 2.3560 2.3560 3.9230 3.9230 1.7468 4.5697 4.5697
Maximum atom distance is 4.5697Å 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 99.638 C1 S6 C3 99.638
C2 S5 C3 99.638 S4 C1 S6 116.380
S4 C2 S5 116.380 S5 C3 S6 116.380
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S4 C1 H7 109.793 S4 C1 H10 106.372
S4 C2 H8 109.793 S4 C2 H11 106.372
S5 C2 H8 109.793 S5 C2 H11 106.372
S5 C3 H9 109.793 S5 C3 H12 106.372
S6 C1 H7 109.793 S6 C1 H10 106.372
S6 C3 H9 109.793 S6 C3 H12 106.372
H7 C1 H10 107.700 H8 C2 H11 107.700
H9 C3 H12 107.700

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