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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

CCD/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3462 -0.0063 0.0000   -0.3462 -0.0067 0.0000
S2 -1.5098 0.0879 0.0000   1.5121 -0.0312 0.0000
C3 0.8379 1.4517 0.0000   -0.7828 -1.4821 0.0000
C4 0.8379 -0.7317 1.2625   -0.8648 0.6997 1.2625
C5 0.8379 -0.7317 -1.2625   -0.8648 0.6997 -1.2625
H6 -1.7194 -1.2480 0.0000   1.6713 1.3117 0.0000
H7 1.9434 1.4695 0.0000   -1.8868 -1.5415 0.0000
H8 0.4834 1.9912 -0.8961   -0.4082 -2.0080 -0.8961
H9 0.4834 1.9912 0.8961   -0.4082 -2.0080 0.8961
H10 1.9446 -0.7554 1.2783   -1.9716 0.6818 1.2783
H11 1.9446 -0.7554 -1.2783   -1.9716 0.6818 -1.2783
H12 0.4842 -0.2211 2.1744   -0.4922 0.2027 2.1744
H13 0.4749 -1.7750 1.2883   -0.5413 1.7559 1.2883
H14 0.4842 -0.2211 -2.1744   -0.4922 0.2027 -2.1744
H15 0.4749 -1.7750 -1.2883   -0.5413 1.7559 -1.2883
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8584 1.5387 1.5368 1.5368 2.4100 2.1747 2.1936 2.1936 2.1795 2.1795 2.1893 2.1919 2.1893 2.1919
S2 1.8584 2.7151 2.7888 2.7888 1.3523 3.7193 2.8980 2.8980 3.7787 3.7787 2.9664 3.0116 2.9664 3.0116
C3 1.5387 2.7151 2.5221 2.5221 3.7186 1.1056 1.1044 1.1044 2.7803 2.7803 2.7661 3.4933 2.7661 3.4933
C4 1.5368 2.7888 2.5221 2.5250 2.8983 2.7679 3.4927 2.7702 1.1071 2.7715 1.1034 1.1050 3.4926 2.7797
C5 1.5368 2.7888 2.5221 2.5250 2.8983 2.7679 2.7702 3.4927 2.7715 1.1071 3.4926 2.7797 1.1034 1.1050
H6 2.4100 1.3523 3.7186 2.8983 2.8983 4.5608 4.0184 4.0184 3.9117 3.9117 3.2616 2.5985 3.2616 2.5985
H7 2.1747 3.7193 1.1056 2.7679 2.7679 4.5608 1.7907 1.7907 2.5661 2.5661 3.1169 3.7873 3.1169 3.7873
H8 2.1936 2.8980 1.1044 3.4927 2.7702 4.0184 1.7907 1.7921 3.7957 3.1345 3.7844 4.3539 2.5550 3.7866
H9 2.1936 2.8980 1.1044 2.7702 3.4927 4.0184 1.7907 1.7921 3.1345 3.7957 2.5550 3.7866 3.7844 4.3539
H10 2.1795 3.7787 2.7803 1.1071 2.7715 3.9117 2.5661 3.7957 3.1345 2.5567 1.7948 1.7888 3.7868 3.1285
H11 2.1795 3.7787 2.7803 2.7715 1.1071 3.9117 2.5661 3.1345 3.7957 2.5567 3.7868 3.1285 1.7948 1.7888
H12 2.1893 2.9664 2.7661 1.1034 3.4926 3.2616 3.1169 3.7844 2.5550 1.7948 3.7868 1.7889 4.3488 3.7954
H13 2.1919 3.0116 3.4933 1.1050 2.7797 2.5985 3.7873 4.3539 3.7866 1.7888 3.1285 1.7889 3.7954 2.5767
H14 2.1893 2.9664 2.7661 3.4926 1.1034 3.2616 3.1169 2.5550 3.7844 3.7868 1.7948 4.3488 3.7954 1.7889
H15 2.1919 3.0116 3.4933 2.7797 1.1050 2.5985 3.7873 3.7866 4.3539 3.1285 1.7888 3.7954 2.5767 1.7889
Maximum atom distance is 4.5608Å 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 105.730 S2 C1 C4 110.090
S2 C1 C5 110.090 C3 C1 C4 110.180
C3 C1 C5 110.180 C4 C1 C5 110.469
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.006 C1 C3 H7 109.565
C1 C3 H8 111.120 C1 C3 H9 111.120
C1 C4 H10 109.983 C1 C4 H12 110.974
C1 C4 H13 111.085 C1 C5 H11 109.983
C1 C5 H14 110.974 C1 C5 H15 111.085
H7 C3 H8 108.244 H7 C3 H9 108.244
H8 C3 H9 108.455 H10 C4 H12 108.575
H10 C4 H13 107.928 H11 C5 H14 108.575
H11 C5 H15 107.928 H12 C4 H13 108.200
H14 C5 H15 108.200

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