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Geometry for C(CH3)3SH (2-Propanethiol, 2-methyl-) 1A' CS

1910171554
InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3 INChIKey=WMXCDAVJEZZYLT-UHFFFAOYSA-N

B97D3/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3622 -0.0075 0.0000   0.3623 0.0072 0.0000
S2 -1.5173 0.0908 0.0000   -1.5197 0.0290 0.0000
C3 0.8401 1.4537 0.0000   0.7802 1.4867 0.0000
C4 0.8401 -0.7346 1.2650   0.8693 -0.6998 1.2650
C5 0.8401 -0.7346 -1.2650   0.8693 -0.6998 -1.2650
H6 -1.7371 -1.2518 0.0000   -1.6847 -1.3214 0.0000
H7 1.9427 1.4768 0.0000   1.8810 1.5547 0.0000
H8 0.4849 1.9895 -0.8942   0.4036 2.0076 -0.8942
H9 0.4849 1.9895 0.8942   0.4036 2.0076 0.8942
H10 1.9442 -0.7596 1.2872   1.9735 -0.6798 1.2872
H11 1.9442 -0.7596 -1.2872   1.9735 -0.6798 -1.2872
H12 0.4821 -0.2252 2.1719   0.4909 -0.2054 2.1719
H13 0.4767 -1.7744 1.2861   0.5485 -1.7535 1.2861
H14 0.4821 -0.2252 -2.1719   0.4909 -0.2054 -2.1719
H15 0.4767 -1.7744 -1.2861   0.5485 -1.7535 -1.2861
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8821 1.5374 1.5353 1.5353 2.4404 2.1682 2.1916 2.1916 2.1737 2.1737 2.1860 2.1883 2.1860 2.1883
S2 1.8821 2.7230 2.7997 2.7997 1.3605 3.7273 2.9006 2.9006 3.7897 3.7897 2.9689 3.0181 2.9689 3.0181
C3 1.5374 2.7230 2.5276 2.5276 3.7365 1.1029 1.1013 1.1013 2.7883 2.7883 2.7683 3.4938 2.7683 3.4938
C4 1.5353 2.7997 2.5276 2.5300 2.9171 2.7760 3.4941 2.7721 1.1047 2.7809 1.1000 1.1016 3.4928 2.7787
C5 1.5353 2.7997 2.5276 2.5300 2.9171 2.7760 2.7721 3.4941 2.7809 1.1047 3.4928 2.7787 1.1000 1.1016
H6 2.4404 1.3605 3.7365 2.9171 2.9171 4.5811 4.0303 4.0303 3.9309 3.9309 3.2705 2.6131 3.2705 2.6131
H7 2.1682 3.7273 1.1029 2.7760 2.7760 4.5811 1.7854 1.7854 2.5804 2.5804 3.1221 3.7912 3.1221 3.7912
H8 2.1916 2.9006 1.1013 3.4941 2.7721 4.0303 1.7854 1.7884 3.8007 3.1371 3.7823 4.3498 2.5569 3.7843
H9 2.1916 2.9006 1.1013 2.7721 3.4941 4.0303 1.7854 1.7884 3.1371 3.8007 2.5569 3.7843 3.7823 4.3498
H10 2.1737 3.7897 2.7883 1.1047 2.7809 3.9309 2.5804 3.8007 3.1371 2.5744 1.7905 1.7842 3.7932 3.1313
H11 2.1737 3.7897 2.7883 2.7809 1.1047 3.9309 2.5804 3.1371 3.8007 2.5744 3.7932 3.1313 1.7905 1.7842
H12 2.1860 2.9689 2.7683 1.1000 3.4928 3.2705 3.1221 3.7823 2.5569 1.7905 3.7932 1.7845 4.3437 3.7891
H13 2.1883 3.0181 3.4938 1.1016 2.7787 2.6131 3.7912 4.3498 3.7843 1.7842 3.1313 1.7845 3.7891 2.5722
H14 2.1860 2.9689 2.7683 3.4928 1.1000 3.2705 3.1221 2.5569 3.7823 3.7932 1.7905 4.3437 3.7891 1.7845
H15 2.1883 3.0181 3.4938 2.7787 1.1016 2.6131 3.7912 3.7843 4.3498 3.1313 1.7842 3.7891 2.5722 1.7845
Maximum atom distance is 4.5811Å between atoms H6 and H7.
picture of 2-Propanethiol, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 C3 105.114 S2 C1 C4 109.606
S2 C1 C5 109.606 C3 C1 C4 110.694
C3 C1 C5 110.694 C4 C1 C5 110.961
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.305 C1 C3 H7 109.311
C1 C3 H8 111.238 C1 C3 H9 111.238
C1 C4 H10 109.777 C1 C4 H12 111.019
C1 C4 H13 111.107 C1 C5 H11 109.777
C1 C5 H14 111.019 C1 C5 H15 111.107
H7 C3 H8 108.192 H7 C3 H9 108.192
H8 C3 H9 108.572 H10 C4 H12 108.611
H10 C4 H13 107.937 H11 C5 H14 108.611
H11 C5 H15 107.937 H12 C4 H13 108.298
H14 C5 H15 108.298

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