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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

wB97X-D/aug-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 0.1901   0.1901 0.0000 0.0000
C2 0.0000 1.2168 -0.6751   -0.6751 0.0000 1.2168
C3 0.0000 -1.2168 -0.6751   -0.6751 0.0000 -1.2168
H4 0.8492 0.0000 0.7757   0.7757 0.8492 0.0000
H5 -0.8492 0.0000 0.7757   0.7757 -0.8492 0.0000
S6 0.0000 2.6425 0.3477   0.3477 0.0000 2.6425
S7 0.0000 -2.6425 0.3477   0.3477 0.0000 -2.6425
H8 0.0000 3.5062 -0.3067   -0.3067 0.0000 3.5062
H9 0.0000 -3.5062 -0.3067   -0.3067 0.0000 -3.5062
H10 0.8471 1.2105 -1.2760   -1.2760 0.8471 1.2105
H11 -0.8471 1.2105 -1.2760   -1.2760 -0.8471 1.2105
H12 -0.8471 -1.2105 -1.2760   -1.2760 -0.8471 -1.2105
H13 0.8471 -1.2105 -1.2760   -1.2760 0.8471 -1.2105
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 S6 S7 H8 H9 H10 H11 H12 H13
C1 1.4930 1.4930 1.0316 1.0316 2.6472 2.6472 3.5412 3.5412 2.0814 2.0814 2.0814 2.0814
C2 1.4930 2.4336 2.0753 2.0753 1.7547 3.9925 2.3189 4.7373 1.0386 1.0386 2.6401 2.6401
C3 1.4930 2.4336 2.0753 2.0753 3.9925 1.7547 4.7373 2.3189 2.6401 2.6401 1.0386 1.0386
H4 1.0316 2.0753 2.0753 1.6985 2.8084 2.8084 3.7665 3.7665 2.3822 2.9245 2.9245 2.3822
H5 1.0316 2.0753 2.0753 1.6985 2.8084 2.8084 3.7665 3.7665 2.9245 2.3822 2.3822 2.9245
S6 2.6472 1.7547 3.9925 2.8084 2.8084 5.2850 1.0836 6.1834 2.3248 2.3248 4.2661 4.2661
S7 2.6472 3.9925 1.7547 2.8084 2.8084 5.2850 6.1834 1.0836 4.2661 4.2661 2.3248 2.3248
H8 3.5412 2.3189 4.7373 3.7665 3.7665 1.0836 6.1834 7.0124 2.6320 2.6320 4.8892 4.8892
H9 3.5412 4.7373 2.3189 3.7665 3.7665 6.1834 1.0836 7.0124 4.8892 4.8892 2.6320 2.6320
H10 2.0814 1.0386 2.6401 2.3822 2.9245 2.3248 4.2661 2.6320 4.8892 1.6943 2.9549 2.4210
H11 2.0814 1.0386 2.6401 2.9245 2.3822 2.3248 4.2661 2.6320 4.8892 1.6943 2.4210 2.9549
H12 2.0814 2.6401 1.0386 2.9245 2.3822 4.2661 2.3248 4.8892 2.6320 2.9549 2.4210 1.6943
H13 2.0814 2.6401 1.0386 2.3822 2.9245 4.2661 2.3248 4.8892 2.6320 2.4210 2.9549 1.6943
Maximum atom distance is 7.0124Å 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 108.928 C1 C3 S7 108.928
C2 C1 C3 109.171
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 109.287 C1 C2 H11 109.287
C1 C3 H12 109.287 C1 C3 H13 109.287
C2 C1 H4 109.208 C2 C1 H5 109.208
C2 S6 H8 107.191 C3 C1 H4 109.208
C3 C1 H5 109.208 C3 S7 H9 107.191
H4 C1 H5 110.815 S6 C2 H10 110.010
S6 C2 H11 110.010 S7 C3 H12 110.010
S7 C3 H13 110.010 H10 C2 H11 109.301
H12 C3 H13 109.301

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