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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

HF/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1692   0.0000 0.1692 0.0000
C2 0.0000 1.2602 -0.6936   1.2602 -0.6936 0.0000
C3 0.0000 -1.2602 -0.6936   -1.2602 -0.6936 0.0000
H4 0.8741 0.0000 0.8132   0.0000 0.8132 0.8741
H5 -0.8741 0.0000 0.8132   0.0000 0.8132 -0.8741
S6 0.0000 2.7399 0.3795   2.7399 0.3795 0.0000
S7 0.0000 -2.7399 0.3795   -2.7399 0.3795 0.0000
H8 0.0000 3.6585 -0.5835   3.6585 -0.5835 0.0000
H9 0.0000 -3.6585 -0.5835   -3.6585 -0.5835 0.0000
H10 0.8801 1.2847 -1.3234   1.2847 -1.3234 0.8801
H11 -0.8801 1.2847 -1.3234   1.2847 -1.3234 -0.8801
H12 -0.8801 -1.2847 -1.3234   -1.2847 -1.3234 -0.8801
H13 0.8801 -1.2847 -1.3234   -1.2847 -1.3234 0.8801
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 S6 S7 H8 H9 H10 H11 H12 H13
C1 1.5273 1.5273 1.0857 1.0857 2.7480 2.7480 3.7351 3.7351 2.1570 2.1570 2.1570 2.1570
C2 1.5273 2.5204 2.1500 2.1500 1.8278 4.1416 2.4008 4.9200 1.0825 1.0825 2.7654 2.7654
C3 1.5273 2.5204 2.1500 2.1500 4.1416 1.8278 4.9200 2.4008 2.7654 2.7654 1.0825 1.0825
H4 1.0857 2.1500 2.1500 1.7482 2.9085 2.9085 4.0124 4.0124 2.4931 3.0484 3.0484 2.4931
H5 1.0857 2.1500 2.1500 1.7482 2.9085 2.9085 4.0124 4.0124 3.0484 2.4931 2.4931 3.0484
S6 2.7480 1.8278 4.1416 2.9085 2.9085 5.4798 1.3309 6.4705 2.4067 2.4067 4.4578 4.4578
S7 2.7480 4.1416 1.8278 2.9085 2.9085 5.4798 6.4705 1.3309 4.4578 4.4578 2.4067 2.4067
H8 3.7351 2.4008 4.9200 4.0124 4.0124 1.3309 6.4705 7.3170 2.6377 2.6377 5.0751 5.0751
H9 3.7351 4.9200 2.4008 4.0124 4.0124 6.4705 1.3309 7.3170 5.0751 5.0751 2.6377 2.6377
H10 2.1570 1.0825 2.7654 2.4931 3.0484 2.4067 4.4578 2.6377 5.0751 1.7602 3.1144 2.5693
H11 2.1570 1.0825 2.7654 3.0484 2.4931 2.4067 4.4578 2.6377 5.0751 1.7602 2.5693 3.1144
H12 2.1570 2.7654 1.0825 3.0484 2.4931 4.4578 2.4067 5.0751 2.6377 3.1144 2.5693 1.7602
H13 2.1570 2.7654 1.0825 2.4931 3.0484 4.4578 2.4067 5.0751 2.6377 2.5693 3.1144 1.7602
Maximum atom distance is 7.3170Å 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 109.655 C1 C3 S7 109.655
C2 C1 C3 111.208
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.322 C1 C2 H11 110.322
C1 C3 H12 110.322 C1 C3 H13 110.322
C2 C1 H4 109.579 C2 C1 H5 109.579
C2 S6 H8 97.700 C3 C1 H4 109.579
C3 C1 H5 109.579 C3 S7 H9 97.700
H4 C1 H5 107.231 S6 C2 H10 108.862
S6 C2 H11 108.862 S7 C3 H12 108.862
S7 C3 H13 108.862 H10 C2 H11 108.781
H12 C3 H13 108.781

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