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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/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1901   0.1901 0.0000 0.0000
C2 0.0000 1.2175 -0.6758   -0.6758 0.0000 1.2175
C3 0.0000 -1.2175 -0.6758   -0.6758 0.0000 -1.2175
H4 0.8505 0.0000 0.7766   0.7766 0.8505 0.0000
H5 -0.8505 0.0000 0.7766   0.7766 -0.8505 0.0000
S6 0.0000 2.6431 0.3480   0.3480 0.0000 2.6431
S7 0.0000 -2.6431 0.3480   0.3480 0.0000 -2.6431
H8 0.0000 3.5070 -0.3045   -0.3045 0.0000 3.5070
H9 0.0000 -3.5070 -0.3045   -0.3045 0.0000 -3.5070
H10 0.8486 1.2111 -1.2777   -1.2777 0.8486 1.2111
H11 -0.8486 1.2111 -1.2777   -1.2777 -0.8486 1.2111
H12 -0.8486 -1.2111 -1.2777   -1.2777 -0.8486 -1.2111
H13 0.8486 -1.2111 -1.2777   -1.2777 0.8486 -1.2111
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 S6 S7 H8 H9 H10 H11 H12 H13
C1 1.4940 1.4940 1.0332 1.0332 2.6478 2.6478 3.5417 3.5417 2.0836 2.0836 2.0836 2.0836
C2 1.4940 2.4351 2.0773 2.0773 1.7551 3.9941 2.3193 4.7391 1.0404 1.0404 2.6421 2.6421
C3 1.4940 2.4351 2.0773 2.0773 3.9941 1.7551 4.7391 2.3193 2.6421 2.6421 1.0404 1.0404
H4 1.0332 2.0773 2.0773 1.7011 2.8095 2.8095 3.7671 3.7671 2.3847 2.9282 2.9282 2.3847
H5 1.0332 2.0773 2.0773 1.7011 2.8095 2.8095 3.7671 3.7671 2.9282 2.3847 2.3847 2.9282
S6 2.6478 1.7551 3.9941 2.8095 2.8095 5.2863 1.0825 6.1846 2.3267 2.3267 4.2682 4.2682
S7 2.6478 3.9941 1.7551 2.8095 2.8095 5.2863 6.1846 1.0825 4.2682 4.2682 2.3267 2.3267
H8 3.5417 2.3193 4.7391 3.7671 3.7671 1.0825 6.1846 7.0139 2.6341 2.6341 4.8915 4.8915
H9 3.5417 4.7391 2.3193 3.7671 3.7671 6.1846 1.0825 7.0139 4.8915 4.8915 2.6341 2.6341
H10 2.0836 1.0404 2.6421 2.3847 2.9282 2.3267 4.2682 2.6341 4.8915 1.6973 2.9576 2.4221
H11 2.0836 1.0404 2.6421 2.9282 2.3847 2.3267 4.2682 2.6341 4.8915 1.6973 2.4221 2.9576
H12 2.0836 2.6421 1.0404 2.9282 2.3847 4.2682 2.3267 4.8915 2.6341 2.9576 2.4221 1.6973
H13 2.0836 2.6421 1.0404 2.3847 2.9282 4.2682 2.3267 4.8915 2.6341 2.4221 2.9576 1.6973
Maximum atom distance is 7.0139Å 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 108.898 C1 C3 S7 108.898
C2 C1 C3 109.161
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 109.281 C1 C2 H11 109.281
C1 C3 H12 109.281 C1 C3 H13 109.281
C2 C1 H4 109.209 C2 C1 H5 109.209
C2 S6 H8 107.255 C3 C1 H4 109.209
C3 C1 H5 109.209 C3 S7 H9 107.255
H4 C1 H5 110.821 S6 C2 H10 110.029
S6 C2 H11 110.029 S7 C3 H12 110.029
S7 C3 H13 110.029 H10 C2 H11 109.304
H12 C3 H13 109.304

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