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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

B2PLYP=FULLultrafine/STO-3G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 1.5820 0.4130   1.5820 -0.0000 0.4130
C2 1.3700 -0.7910 0.4130   -0.7910 1.3700 0.4130
C3 -1.3700 -0.7910 0.4130   -0.7910 -1.3700 0.4130
S4 1.5627 0.9022 -0.2612   0.9022 1.5627 -0.2612
S5 0.0000 -1.8044 -0.2612   -1.8044 0.0000 -0.2612
S6 -1.5627 0.9022 -0.2612   0.9022 -1.5627 -0.2612
H7 0.0000 1.4834 1.5155   1.4834 -0.0000 1.5155
H8 1.2847 -0.7417 1.5155   -0.7417 1.2847 1.5155
H9 -1.2847 -0.7417 1.5155   -0.7417 -1.2847 1.5155
H10 0.0000 2.6610 0.1859   2.6610 -0.0000 0.1859
H11 2.3045 -1.3305 0.1859   -1.3305 2.3045 0.1859
H12 -2.3045 -1.3305 0.1859   -1.3305 -2.3045 0.1859
Atom - Atom Distances (Å)
  C1 C2 C3 S4 S5 S6 H7 H8 H9 H10 H11 H12
C1 2.7400 2.7400 1.8326 3.4528 1.8326 1.1070 2.8750 2.8750 1.1027 3.7208 3.7208
C2 2.7400 2.7400 1.8326 1.8326 3.4528 2.8750 1.1070 2.8750 3.7208 1.1027 3.7208
C3 2.7400 2.7400 3.4528 1.8326 1.8326 2.8750 2.8750 1.1070 3.7208 3.7208 1.1027
S4 1.8326 1.8326 3.4528 3.1254 3.1254 2.4365 2.4365 3.7372 2.3948 2.3948 4.4877
S5 3.4528 1.8326 1.8326 3.1254 3.1254 3.7372 2.4365 2.4365 4.4877 2.3948 2.3948
S6 1.8326 3.4528 1.8326 3.1254 3.1254 2.4365 3.7372 2.4365 2.3948 4.4877 2.3948
H7 1.1070 2.8750 2.8750 2.4365 3.7372 2.4365 2.5693 2.5693 1.7761 3.8725 3.8725
H8 2.8750 1.1070 2.8750 2.4365 2.4365 3.7372 2.5693 2.5693 3.8725 1.7761 3.8725
H9 2.8750 2.8750 1.1070 3.7372 2.4365 2.4365 2.5693 2.5693 3.8725 3.8725 1.7761
H10 1.1027 3.7208 3.7208 2.3948 4.4877 2.3948 1.7761 3.8725 3.8725 4.6090 4.6090
H11 3.7208 1.1027 3.7208 2.3948 2.3948 4.4877 3.8725 1.7761 3.8725 4.6090 4.6090
H12 3.7208 3.7208 1.1027 4.4877 2.3948 2.3948 3.8725 3.8725 1.7761 4.6090 4.6090
Maximum atom distance is 4.6090Å 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 96.761 C1 S6 C3 96.761
C2 S5 C3 96.761 S4 C1 S6 117.013
S4 C2 S5 117.013 S5 C3 S6 117.013
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S4 C1 H7 109.474 S4 C1 H10 106.691
S4 C2 H8 109.474 S4 C2 H11 106.691
S5 C2 H8 109.474 S5 C2 H11 106.691
S5 C3 H9 109.474 S5 C3 H12 106.691
S6 C1 H7 109.474 S6 C1 H10 106.691
S6 C3 H9 109.474 S6 C3 H12 106.691
H7 C1 H10 106.991 H8 C2 H11 106.991
H9 C3 H12 106.991

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