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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

BLYP/aug-cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.6223 0.4135   0.0000 1.6223 0.4135
C2 1.4049 -0.8111 0.4135   1.4049 -0.8111 0.4135
C3 -1.4049 -0.8111 0.4135   -1.4049 -0.8111 0.4135
S4 1.5756 0.9097 -0.2583   1.5756 0.9097 -0.2583
S5 0.0000 -1.8194 -0.2583   0.0000 -1.8194 -0.2583
S6 -1.5756 0.9097 -0.2583   -1.5756 0.9097 -0.2583
H7 0.0000 1.5407 1.5162   0.0000 1.5407 1.5162
H8 1.3343 -0.7704 1.5162   1.3343 -0.7704 1.5162
H9 -1.3343 -0.7704 1.5162   -1.3343 -0.7704 1.5162
H10 0.0000 2.6889 0.1348   0.0000 2.6889 0.1348
H11 2.3287 -1.3445 0.1348   2.3287 -1.3445 0.1348
H12 -2.3287 -1.3445 0.1348   -2.3287 -1.3445 0.1348
Atom - Atom Distances (Å)
  C1 C2 C3 S4 S5 S6 H7 H8 H9 H10 H11 H12
C1 2.8098 2.8098 1.8552 3.5066 1.8552 1.1057 2.9531 2.9531 1.1025 3.7818 3.7818
C2 2.8098 2.8098 1.8552 1.8552 3.5066 2.9531 1.1057 2.9531 3.7818 1.1025 3.7818
C3 2.8098 2.8098 3.5066 1.8552 1.8552 2.9531 2.9531 1.1057 3.7818 3.7818 1.1025
S4 1.8552 1.8552 3.5066 3.1512 3.1512 2.4555 2.4555 3.7998 2.4089 2.4089 4.5254
S5 3.5066 1.8552 1.8552 3.1512 3.1512 3.7998 2.4555 2.4555 4.5254 2.4089 2.4089
S6 1.8552 3.5066 1.8552 3.1512 3.1512 2.4555 3.7998 2.4555 2.4089 4.5254 2.4089
H7 1.1057 2.9531 2.9531 2.4555 3.7998 2.4555 2.6686 2.6686 1.7962 3.9567 3.9567
H8 2.9531 1.1057 2.9531 2.4555 2.4555 3.7998 2.6686 2.6686 3.9567 1.7962 3.9567
H9 2.9531 2.9531 1.1057 3.7998 2.4555 2.4555 2.6686 2.6686 3.9567 3.9567 1.7962
H10 1.1025 3.7818 3.7818 2.4089 4.5254 2.4089 1.7962 3.9567 3.9567 4.6574 4.6574
H11 3.7818 1.1025 3.7818 2.4089 2.4089 4.5254 3.9567 1.7962 3.9567 4.6574 4.6574
H12 3.7818 3.7818 1.1025 4.5254 2.4089 2.4089 3.9567 3.9567 1.7962 4.6574 4.6574
Maximum atom distance is 4.6574Å 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 98.454 C1 S6 C3 98.454
C2 S5 C3 98.454 S4 C1 S6 116.275
S4 C2 S5 116.275 S5 C3 S6 116.275
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S4 C1 H7 109.439 S4 C1 H10 106.266
S4 C2 H8 109.439 S4 C2 H11 106.266
S5 C2 H8 109.439 S5 C2 H11 106.266
S5 C3 H9 109.439 S5 C3 H12 106.266
S6 C1 H7 109.439 S6 C1 H10 106.266
S6 C3 H9 109.439 S6 C3 H12 106.266
H7 C1 H10 108.871 H8 C2 H11 108.871
H9 C3 H12 108.871

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