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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

PBEPBE/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1555   0.1555 0.0000 0.0000
C2 0.0000 1.2609 -0.7076   -0.7076 0.0000 1.2609
C3 0.0000 -1.2609 -0.7076   -0.7076 0.0000 -1.2609
H4 0.8845 0.0000 0.8115   0.8115 0.8845 0.0000
H5 -0.8845 0.0000 0.8115   0.8115 -0.8845 0.0000
S6 0.0000 2.7382 0.3912   0.3912 0.0000 2.7382
S7 0.0000 -2.7382 0.3912   0.3912 0.0000 -2.7382
H8 0.0000 3.6657 -0.5974   -0.5974 0.0000 3.6657
H9 0.0000 -3.6657 -0.5974   -0.5974 0.0000 -3.6657
H10 0.8930 1.2893 -1.3468   -1.3468 0.8930 1.2893
H11 -0.8930 1.2893 -1.3468   -1.3468 -0.8930 1.2893
H12 -0.8930 -1.2893 -1.3468   -1.3468 -0.8930 -1.2893
H13 0.8930 -1.2893 -1.3468   -1.3468 0.8930 -1.2893
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 S6 S7 H8 H9 H10 H11 H12 H13
C1 1.5280 1.5280 1.1012 1.1012 2.7483 2.7483 3.7422 3.7422 2.1717 2.1717 2.1717 2.1717
C2 1.5280 2.5219 2.1633 2.1633 1.8411 4.1474 2.4072 4.9278 1.0985 1.0985 2.7766 2.7766
C3 1.5280 2.5219 2.1633 2.1633 4.1474 1.8411 4.9278 2.4072 2.7766 2.7766 1.0985 1.0985
H4 1.1012 2.1633 2.1633 1.7690 2.9081 2.9081 4.0255 4.0255 2.5140 3.0789 3.0789 2.5140
H5 1.1012 2.1633 2.1633 1.7690 2.9081 2.9081 4.0255 4.0255 3.0789 2.5140 2.5140 3.0789
S6 2.7483 1.8411 4.1474 2.9081 2.9081 5.4764 1.3555 6.4797 2.4325 2.4325 4.4764 4.4764
S7 2.7483 4.1474 1.8411 2.9081 2.9081 5.4764 6.4797 1.3555 4.4764 4.4764 2.4325 2.4325
H8 3.7422 2.4072 4.9278 4.0255 4.0255 1.3555 6.4797 7.3313 2.6469 2.6469 5.0902 5.0902
H9 3.7422 4.9278 2.4072 4.0255 4.0255 6.4797 1.3555 7.3313 5.0902 5.0902 2.6469 2.6469
H10 2.1717 1.0985 2.7766 2.5140 3.0789 2.4325 4.4764 2.6469 5.0902 1.7859 3.1366 2.5786
H11 2.1717 1.0985 2.7766 3.0789 2.5140 2.4325 4.4764 2.6469 5.0902 1.7859 2.5786 3.1366
H12 2.1717 2.7766 1.0985 3.0789 2.5140 4.4764 2.4325 5.0902 2.6469 3.1366 2.5786 1.7859
H13 2.1717 2.7766 1.0985 2.5140 3.0789 4.4764 2.4325 5.0902 2.6469 2.5786 3.1366 1.7859
Maximum atom distance is 7.3313Å 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 108.967 C1 C3 S7 108.967
C2 C1 C3 111.218
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.483 C1 C2 H11 110.483
C1 C3 H12 110.483 C1 C3 H13 110.483
C2 C1 H4 109.662 C2 C1 H5 109.662
C2 S6 H8 96.531 C3 C1 H4 109.662
C3 C1 H5 109.662 C3 S7 H9 96.531
H4 C1 H5 106.875 S6 C2 H10 109.059
S6 C2 H11 109.059 S7 C3 H12 109.059
S7 C3 H13 109.059 H10 C2 H11 108.760
H12 C3 H13 108.760

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