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Geometry for CH3CHSHCH3 (2-Propanethiol) 1A' CS

1910171554
InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3 INChIKey=KJRCEJOSASVSRA-UHFFFAOYSA-N

B3PW91/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5650 0.0000   0.0000 0.0000 0.5650
S2 -0.9776 -0.9972 0.0000   0.6908 -0.6917 -0.9972
H3 -0.7857 1.3313 0.0000   0.5552 -0.5559 1.3313
H4 0.0814 -1.8344 0.0000   -0.0575 0.0576 -1.8344
C5 0.8349 0.7128 1.2687   0.3077 1.4873 0.7128
C6 0.8349 0.7128 -1.2687   -1.4877 -0.3057 0.7128
H7 1.6123 -0.0596 1.3174   -0.2072 2.0717 -0.0596
H8 1.6123 -0.0596 -1.3174   -2.0714 0.2099 -0.0596
H9 1.3355 1.6896 1.2834   -0.0356 1.8519 1.6896
H10 0.2155 0.6271 2.1661   1.3803 1.6831 0.6271
H11 0.2155 0.6271 -2.1661   -1.6849 -1.3781 0.6271
H12 1.3355 1.6896 -1.2834   -1.8518 0.0380 1.6896
Atom - Atom Distances (Å)
  C1 S2 H3 H4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.8429 1.0975 2.4008 1.5259 1.5259 2.1737 2.1737 2.1669 2.1777 2.1777 2.1669
S2 1.8429 2.3364 1.3499 2.7962 2.7962 3.0532 3.0532 3.7705 2.9587 2.9587 3.7705
H3 1.0975 2.3364 3.2824 2.1491 2.1491 3.0693 3.0693 2.5050 2.4880 2.4880 2.5050
H4 2.4008 1.3499 3.2824 2.9438 2.9438 2.6887 2.6887 3.9546 3.2816 3.2816 3.9546
C5 1.5259 2.7962 2.1491 2.9438 2.5373 1.0970 2.8087 1.0977 1.0938 3.4912 2.7781
C6 1.5259 2.7962 2.1491 2.9438 2.5373 2.8087 1.0970 2.7781 3.4912 1.0938 1.0977
H7 2.1737 3.0532 3.0693 2.6887 1.0970 2.8087 2.6348 1.7714 1.7728 3.8154 3.1466
H8 2.1737 3.0532 3.0693 2.6887 2.8087 1.0970 2.6348 3.1466 3.8154 1.7728 1.7714
H9 2.1669 3.7705 2.5050 3.9546 1.0977 2.7781 1.7714 3.1466 1.7783 3.7792 2.5669
H10 2.1777 2.9587 2.4880 3.2816 1.0938 3.4912 1.7728 3.8154 1.7783 4.3321 3.7792
H11 2.1777 2.9587 2.4880 3.2816 3.4912 1.0938 3.8154 1.7728 3.7792 4.3321 1.7783
H12 2.1669 3.7705 2.5050 3.9546 2.7781 1.0977 3.1466 1.7714 2.5669 3.7792 1.7783
Maximum atom distance is 4.3321Å between atoms H10 and H11.
picture of 2-Propanethiol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 C5 111.861 S2 C1 C6 111.861
C5 C1 C6 112.486
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H4 96.294 C1 C5 H7 110.882
C1 C5 H9 110.297 C1 C5 H10 111.388
C1 C6 H8 110.882 C1 C6 H11 111.388
C1 C6 H12 110.297 S2 C1 H3 102.248
H3 C1 C5 108.909 H3 C1 C6 108.909
H7 C5 H9 107.633 H7 C5 H10 108.040
H8 C6 H11 108.040 H8 C6 H12 107.633
H9 C5 H10 108.477 H11 C6 H12 108.477

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