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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

MP2/CEP-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.5922 0.4159   1.5922 -0.0000 0.4159
C2 1.3789 -0.7961 0.4159   -0.7961 1.3789 0.4159
C3 -1.3789 -0.7961 0.4159   -0.7961 -1.3789 0.4159
S4 1.5532 0.8967 -0.2602   0.8967 1.5532 -0.2602
S5 0.0000 -1.7934 -0.2602   -1.7934 0.0000 -0.2602
S6 -1.5532 0.8967 -0.2602   0.8967 -1.5532 -0.2602
H7 0.0000 1.4991 1.5174   1.4991 -0.0000 1.5174
H8 1.2983 -0.7496 1.5174   -0.7496 1.2983 1.5174
H9 -1.2983 -0.7496 1.5174   -0.7496 -1.2983 1.5174
H10 0.0000 2.6626 0.1501   2.6626 -0.0000 0.1501
H11 2.3058 -1.3313 0.1501   -1.3313 2.3058 0.1501
H12 -2.3058 -1.3313 0.1501   -1.3313 -2.3058 0.1501
Atom - Atom Distances (Å)
  C1 C2 C3 S4 S5 S6 H7 H8 H9 H10 H11 H12
C1 2.7577 2.7577 1.8311 3.4524 1.8311 1.1055 2.8953 2.8953 1.1029 3.7329 3.7329
C2 2.7577 2.7578 1.8311 1.8311 3.4524 2.8953 1.1055 2.8953 3.7329 1.1029 3.7329
C3 2.7577 2.7578 3.4524 1.8311 1.8311 2.8953 2.8953 1.1055 3.7329 3.7329 1.1029
S4 1.8311 1.8311 3.4524 3.1063 3.1063 2.4362 2.4362 3.7418 2.3872 2.3872 4.4748
S5 3.4524 1.8311 1.8311 3.1063 3.1063 3.7418 2.4362 2.4362 4.4748 2.3872 2.3872
S6 1.8311 3.4524 1.8311 3.1063 3.1063 2.4362 3.7418 2.4362 2.3872 4.4748 2.3872
H7 1.1055 2.8953 2.8953 2.4362 3.7418 2.4362 2.5966 2.5966 1.7954 3.8984 3.8984
H8 2.8953 1.1055 2.8953 2.4362 2.4362 3.7418 2.5966 2.5966 3.8984 1.7954 3.8984
H9 2.8953 2.8953 1.1055 3.7418 2.4362 2.4362 2.5966 2.5966 3.8984 3.8984 1.7954
H10 1.1029 3.7329 3.7329 2.3872 4.4748 2.3872 1.7954 3.8984 3.8984 4.6117 4.6117
H11 3.7329 1.1029 3.7329 2.3872 2.3872 4.4748 3.8984 1.7954 3.8984 4.6117 4.6117
H12 3.7329 3.7329 1.1029 4.4748 2.3872 2.3872 3.8984 3.8984 1.7954 4.6117 4.6117
Maximum atom distance is 4.6117Å 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 97.706 C1 S6 C3 97.706
C2 S5 C3 97.706 S4 C1 S6 116.032
S4 C2 S5 116.032 S5 C3 S6 116.032
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S4 C1 H7 109.628 S4 C1 H10 106.238
S4 C2 H8 109.628 S4 C2 H11 106.238
S5 C2 H8 109.628 S5 C2 H11 106.238
S5 C3 H9 109.628 S5 C3 H12 106.238
S6 C1 H7 109.628 S6 C1 H10 106.238
S6 C3 H9 109.628 S6 C3 H12 106.238
H7 C1 H10 108.776 H8 C2 H11 108.776
H9 C3 H12 108.776

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