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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

B3PW91/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3238 -0.0019 0.0000   0.3236 0.0096 0.0000
S2 -1.5180 0.0853 0.0000   -1.5201 0.0313 0.0000
C3 0.8459 1.4669 0.0000   0.7932 1.4960 0.0000
C4 0.8459 -0.7379 1.2737   0.8716 -0.7074 1.2737
C5 0.8459 -0.7379 -1.2737   0.8716 -0.7074 -1.2737
H6 -1.6809 -1.2641 0.0000   -1.6349 -1.3231 0.0000
H7 1.9454 1.4790 0.0000   1.8916 1.5473 0.0000
H8 0.4938 2.0049 -0.8919   0.4222 2.0212 -0.8919
H9 0.4938 2.0049 0.8919   0.4222 2.0212 0.8919
H10 1.9461 -0.7494 1.2848   1.9715 -0.6797 1.2848
H11 1.9461 -0.7494 -1.2848   1.9715 -0.6797 -1.2848
H12 0.4948 -0.2333 2.1851   0.5028 -0.2156 2.1851
H13 0.4928 -1.7793 1.2959   0.5557 -1.7607 1.2959
H14 0.4948 -0.2333 -2.1851   0.5028 -0.2156 -2.1851
H15 0.4928 -1.7793 -1.2959   0.5557 -1.7607 -1.2959
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8439 1.5589 1.5609 1.5609 2.3690 2.1961 2.2027 2.2027 2.2003 2.2003 2.2039 2.2061 2.2039 2.2061
S2 1.8439 2.7381 2.8086 2.8086 1.3592 3.7333 2.9202 2.9202 3.7879 3.7879 2.9879 3.0331 2.9879 3.0331
C3 1.5589 2.7381 2.5462 2.5462 3.7207 1.0995 1.0995 1.0995 2.7881 2.7881 2.7908 3.5131 2.7908 3.5131
C4 1.5609 2.8086 2.5462 2.5473 2.8782 2.7831 3.5124 2.7916 1.1003 2.7851 1.0993 1.0999 3.5129 2.7950
C5 1.5609 2.8086 2.5462 2.5473 2.8782 2.7831 2.7916 3.5124 2.7851 1.1003 3.5129 2.7950 1.0993 1.0999
H6 2.3690 1.3592 3.7207 2.8782 2.8782 4.5470 4.0264 4.0264 3.8822 3.8822 3.2513 2.5826 3.2513 2.5826
H7 2.1961 3.7333 1.0995 2.7831 2.7831 4.5470 1.7830 1.7830 2.5723 2.5723 3.1322 3.7956 3.1322 3.7956
H8 2.2027 2.9202 1.0995 3.5124 2.7916 4.0264 1.7830 1.7837 3.7992 3.1385 3.8049 4.3712 2.5850 3.8058
H9 2.2027 2.9202 1.0995 2.7916 3.5124 4.0264 1.7830 1.7837 3.1385 3.7992 2.5850 3.8058 3.8049 4.3712
H10 2.2003 3.7879 2.7881 1.1003 2.7851 3.8822 2.5723 3.7992 3.1385 2.5697 1.7841 1.7813 3.7964 3.1358
H11 2.2003 3.7879 2.7881 2.7851 1.1003 3.8822 2.5723 3.1385 3.7992 2.5697 3.7964 3.1358 1.7841 1.7813
H12 2.2039 2.9879 2.7908 1.0993 3.5129 3.2513 3.1322 3.8049 2.5850 1.7841 3.7964 1.7835 4.3701 3.8088
H13 2.2061 3.0331 3.5131 1.0999 2.7950 2.5826 3.7956 4.3712 3.8058 1.7813 3.1358 1.7835 3.8088 2.5918
H14 2.2039 2.9879 2.7908 3.5129 1.0993 3.2513 3.1322 2.5850 3.8049 3.7964 1.7841 4.3701 3.8088 1.7835
H15 2.2061 3.0331 3.5131 2.7950 1.0999 2.5826 3.7956 3.8058 4.3712 3.1358 1.7813 3.8088 2.5918 1.7835
Maximum atom distance is 4.5470Å 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 106.857 S2 C1 C4 110.881
S2 C1 C5 110.881 C3 C1 C4 109.404
C3 C1 C5 109.404 C4 C1 C5 109.366
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 94.172 C1 C3 H7 110.201
C1 C3 H8 110.721 C1 C3 H9 110.721
C1 C4 H10 110.346 C1 C4 H12 110.685
C1 C4 H13 110.824 C1 C5 H11 110.346
C1 C5 H14 110.685 C1 C5 H15 110.824
H7 C3 H8 108.352 H7 C3 H9 108.352
H8 C3 H9 108.416 H10 C4 H12 108.405
H10 C4 H13 108.116 H11 C5 H14 108.405
H11 C5 H15 108.116 H12 C4 H13 108.378
H14 C5 H15 108.378

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