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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

B3PW91/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3488 -0.0115 0.0000   -0.3489 -0.0060 0.0000
S2 -1.4975 0.0961 0.0000   1.5005 -0.0206 0.0000
C3 0.8311 1.4421 0.0000   -0.7575 -1.4821 0.0000
C4 0.8311 -0.7336 1.2588   -0.8669 0.6909 1.2588
C5 0.8311 -0.7336 -1.2588   -0.8669 0.6909 -1.2588
H6 -1.7375 -1.2278 0.0000   1.6736 1.3136 0.0000
H7 1.9264 1.4666 0.0000   -1.8502 -1.5616 0.0000
H8 0.4800 1.9781 -0.8872   -0.3799 -1.9997 -0.8872
H9 0.4800 1.9781 0.8872   -0.3799 -1.9997 0.8872
H10 1.9279 -0.7590 1.2814   -1.9636 0.6611 1.2814
H11 1.9279 -0.7590 -1.2814   -1.9636 0.6611 -1.2814
H12 0.4784 -0.2291 2.1622   -0.4893 0.2047 2.1622
H13 0.4735 -1.7680 1.2856   -0.5618 1.7419 1.2856
H14 0.4784 -0.2291 -2.1622   -0.4893 0.2047 -2.1622
H15 0.4735 -1.7680 -1.2856   -0.5618 1.7419 -1.2856
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8494 1.5316 1.5293 1.5293 2.4149 2.1619 2.1824 2.1824 2.1666 2.1666 2.1769 2.1802 2.1769 2.1802
S2 1.8494 2.6897 2.7741 2.7741 1.3454 3.6881 2.8705 2.8705 3.7559 3.7559 2.9470 3.0021 2.9470 3.0021
C3 1.5316 2.6897 2.5137 2.5137 3.7049 1.0956 1.0943 1.0943 2.7730 2.7730 2.7554 3.4764 2.7554 3.4764
C4 1.5293 2.7741 2.5137 2.5176 2.9028 2.7614 3.4759 2.7595 1.0973 2.7670 1.0932 1.0947 3.4759 2.7698
C5 1.5293 2.7741 2.5137 2.5176 2.9028 2.7614 2.7595 3.4759 2.7670 1.0973 3.4759 2.7698 1.0932 1.0947
H6 2.4149 1.3454 3.7049 2.9028 2.9028 4.5480 3.9977 3.9977 3.9111 3.9111 3.2531 2.6140 3.2531 2.6140
H7 2.1619 3.6881 1.0956 2.7614 2.7614 4.5480 1.7722 1.7722 2.5681 2.5681 3.1060 3.7718 3.1060 3.7718
H8 2.1824 2.8705 1.0943 3.4759 2.7595 3.9977 1.7722 1.7743 3.7803 3.1214 3.7643 4.3306 2.5489 3.7672
H9 2.1824 2.8705 1.0943 2.7595 3.4759 3.9977 1.7722 1.7743 3.1214 3.7803 2.5489 3.7672 3.7643 4.3306
H10 2.1666 3.7559 2.7730 1.0973 2.7670 3.9111 2.5681 3.7803 3.1214 2.5627 1.7770 1.7701 3.7736 3.1181
H11 2.1666 3.7559 2.7730 2.7670 1.0973 3.9111 2.5681 3.1214 3.7803 2.5627 3.7736 3.1181 1.7770 1.7701
H12 2.1769 2.9470 2.7554 1.0932 3.4759 3.2531 3.1060 3.7643 2.5489 1.7770 3.7736 1.7710 4.3243 3.7757
H13 2.1802 3.0021 3.4764 1.0947 2.7698 2.6140 3.7718 4.3306 3.7672 1.7701 3.1181 1.7710 3.7757 2.5713
H14 2.1769 2.9470 2.7554 3.4759 1.0932 3.2531 3.1060 2.5489 3.7643 3.7736 1.7770 4.3243 3.7757 1.7710
H15 2.1802 3.0021 3.4764 2.7698 1.0947 2.6140 3.7718 3.7672 4.3306 3.1181 1.7701 3.7757 2.5713 1.7710
Maximum atom distance is 4.5480Å 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 105.020 S2 C1 C4 110.020
S2 C1 C5 110.020 C3 C1 C4 110.416
C3 C1 C5 110.416 C4 C1 C5 110.802
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.939 C1 C3 H7 109.635
C1 C3 H8 111.334 C1 C3 H9 111.334
C1 C4 H10 110.065 C1 C4 H12 111.131
C1 C4 H13 111.302 C1 C5 H11 110.065
C1 C5 H14 111.131 C1 C5 H15 111.302
H7 C3 H8 108.048 H7 C3 H9 108.048
H8 C3 H9 108.325 H10 C4 H12 108.432
H10 C4 H13 107.707 H11 C5 H14 108.432
H11 C5 H15 107.707 H12 C4 H13 108.086
H14 C5 H15 108.086

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