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Geometry for C3H8S2 (1,3-Propanedithiol) 1A1 C1

1910171554
InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2 INChIKey=ZJLMKPKYJBQJNH-UHFFFAOYSA-N

B3PW91/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1643   0.1643 0.0000 0.0000
C2 0.0000 1.2591 -0.7002   -0.7002 0.0000 1.2591
C3 0.0000 -1.2591 -0.7002   -0.7002 0.0000 -1.2591
H4 0.8823 0.0000 0.8159   0.8159 0.8823 0.0000
H5 -0.8823 0.0000 0.8159   0.8159 -0.8823 0.0000
S6 0.0000 2.7371 0.3858   0.3858 0.0000 2.7371
S7 0.0000 -2.7371 0.3858   0.3858 0.0000 -2.7371
H8 0.0000 3.6561 -0.6000   -0.6000 0.0000 3.6561
H9 0.0000 -3.6561 -0.6000   -0.6000 0.0000 -3.6561
H10 0.8887 1.2796 -1.3399   -1.3399 0.8887 1.2796
H11 -0.8887 1.2796 -1.3399   -1.3399 -0.8887 1.2796
H12 -0.8887 -1.2796 -1.3399   -1.3399 -0.8887 -1.2796
H13 0.8887 -1.2796 -1.3399   -1.3399 0.8887 -1.2796
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 S6 S7 H8 H9 H10 H11 H12 H13
C1 1.5274 1.5274 1.0969 1.0969 2.7460 2.7460 3.7351 3.7351 2.1656 2.1656 2.1656 2.1656
C2 1.5274 2.5183 2.1593 2.1593 1.8341 4.1412 2.3991 4.9163 1.0952 1.0952 2.7648 2.7648
C3 1.5274 2.5183 2.1593 2.1593 4.1412 1.8341 4.9163 2.3991 2.7648 2.7648 1.0952 1.0952
H4 1.0969 2.1593 2.1593 1.7647 2.9078 2.9078 4.0188 4.0188 2.5071 3.0695 3.0695 2.5071
H5 1.0969 2.1593 2.1593 1.7647 2.9078 2.9078 4.0188 4.0188 3.0695 2.5071 2.5071 3.0695
S6 2.7460 1.8341 4.1412 2.9078 2.9078 5.4742 1.3477 6.4687 2.4274 2.4274 4.4612 4.4612
S7 2.7460 4.1412 1.8341 2.9078 2.9078 5.4742 6.4687 1.3477 4.4612 4.4612 2.4274 2.4274
H8 3.7351 2.3991 4.9163 4.0188 4.0188 1.3477 6.4687 7.3122 2.6429 2.6429 5.0694 5.0694
H9 3.7351 4.9163 2.3991 4.0188 4.0188 6.4687 1.3477 7.3122 5.0694 5.0694 2.6429 2.6429
H10 2.1656 1.0952 2.7648 2.5071 3.0695 2.4274 4.4612 2.6429 5.0694 1.7774 3.1159 2.5593
H11 2.1656 1.0952 2.7648 3.0695 2.5071 2.4274 4.4612 2.6429 5.0694 1.7774 2.5593 3.1159
H12 2.1656 2.7648 1.0952 3.0695 2.5071 4.4612 2.4274 5.0694 2.6429 3.1159 2.5593 1.7774
H13 2.1656 2.7648 1.0952 2.5071 3.0695 4.4612 2.4274 5.0694 2.6429 2.5593 3.1159 1.7774
Maximum atom distance is 7.3122Å between atoms H8 and H9.
picture of 1,3-Propanedithiol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 S6 109.217 C1 C3 S7 109.217
C2 C1 C3 111.053
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.246 C1 C2 H11 110.246
C1 C3 H12 110.246 C1 C3 H13 110.246
C2 C1 H4 109.650 C2 C1 H5 109.650
C2 S6 H8 96.683 C3 C1 H4 109.650
C3 C1 H5 109.650 C3 S7 H9 96.683
H4 C1 H5 107.103 S6 C2 H10 109.316
S6 C2 H11 109.316 S7 C3 H12 109.316
S7 C3 H13 109.316 H10 C2 H11 108.479
H12 C3 H13 108.479

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