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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

MP2=FULL/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3413 -0.0067 0.0000   -0.3412 -0.0078 0.0000
S2 -1.5065 0.0853 0.0000   1.5088 -0.0215 0.0000
C3 0.8383 1.4604 0.0000   -0.7759 -1.4945 0.0000
C4 0.8383 -0.7343 1.2696   -0.8686 0.6982 1.2696
C5 0.8383 -0.7343 -1.2696   -0.8686 0.6982 -1.2696
H6 -1.7127 -1.2389 0.0000   1.6588 1.3102 0.0000
H7 1.9345 1.4653 0.0000   -1.8709 -1.5458 0.0000
H8 0.4815 1.9869 -0.8918   -0.3971 -2.0055 -0.8918
H9 0.4815 1.9869 0.8918   -0.3971 -2.0055 0.8918
H10 1.9356 -0.7471 1.2773   -1.9655 0.6646 1.2773
H11 1.9356 -0.7471 -1.2773   -1.9655 0.6646 -1.2773
H12 0.4783 -0.2215 2.1669   -0.4873 0.2011 2.1669
H13 0.4773 -1.7692 1.2869   -0.5517 1.7475 1.2869
H14 0.4783 -0.2215 -2.1669   -0.4873 0.2011 -2.1669
H15 0.4773 -1.7692 -1.2869   -0.5517 1.7475 -1.2869
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8501 1.5490 1.5454 1.5454 2.3953 2.1692 2.1885 2.1885 2.1730 2.1730 2.1819 2.1866 2.1819 2.1866
S2 1.8501 2.7183 2.7896 2.7896 1.3401 3.7075 2.8921 2.8921 3.7647 3.7647 2.9546 3.0052 2.9546 3.0052
C3 1.5490 2.7183 2.5354 2.5354 3.7140 1.0962 1.0954 1.0954 2.7764 2.7764 2.7666 3.4953 2.7666 3.4953
C4 1.5454 2.7896 2.5354 2.5392 2.8938 2.7662 3.4935 2.7704 1.0974 2.7733 1.0944 1.0962 3.4932 2.7815
C5 1.5454 2.7896 2.5354 2.5392 2.8938 2.7662 2.7704 3.4935 2.7733 1.0974 3.4932 2.7815 1.0944 1.0962
H6 2.3953 1.3401 3.7140 2.8938 2.8938 4.5404 4.0020 4.0020 3.8967 3.8967 3.2452 2.5949 3.2452 2.5949
H7 2.1692 3.7075 1.0962 2.7662 2.7662 4.5404 1.7829 1.7829 2.5546 2.5546 3.1083 3.7738 3.1083 3.7738
H8 2.1885 2.8921 1.0954 3.4935 2.7704 4.0020 1.7829 1.7837 3.7808 3.1206 3.7727 4.3423 2.5501 3.7769
H9 2.1885 2.8921 1.0954 2.7704 3.4935 4.0020 1.7829 1.7837 3.1206 3.7808 2.5501 3.7769 3.7727 4.3423
H10 2.1730 3.7647 2.7764 1.0974 2.7733 3.8967 2.5546 3.7808 3.1206 2.5547 1.7864 1.7809 3.7766 3.1219
H11 2.1730 3.7647 2.7764 2.7733 1.0974 3.8967 2.5546 3.1206 3.7808 2.5547 3.7766 3.1219 1.7864 1.7809
H12 2.1819 2.9546 2.7666 1.0944 3.4932 3.2452 3.1083 3.7727 2.5501 1.7864 3.7766 1.7804 4.3339 3.7847
H13 2.1866 3.0052 3.4953 1.0962 2.7815 2.5949 3.7738 4.3423 3.7769 1.7809 3.1219 1.7804 3.7847 2.5737
H14 2.1819 2.9546 2.7666 3.4932 1.0944 3.2452 3.1083 2.5501 3.7727 3.7766 1.7864 4.3339 3.7847 1.7804
H15 2.1866 3.0052 3.4953 2.7815 1.0962 2.5949 3.7738 3.7769 4.3423 3.1219 1.7809 3.7847 2.5737 1.7804
Maximum atom distance is 4.5404Å 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 105.868 S2 C1 C4 110.159
S2 C1 C5 110.159 C3 C1 C4 110.042
C3 C1 C5 110.042 C4 C1 C5 110.474
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.002 C1 C3 H7 108.975
C1 C3 H8 110.533 C1 C3 H9 110.533
C1 C4 H10 109.442 C1 C4 H12 110.316
C1 C4 H13 110.579 C1 C5 H11 109.442
C1 C5 H14 110.316 C1 C5 H15 110.579
H7 C3 H8 108.878 H7 C3 H9 108.878
H8 C3 H9 109.006 H10 C4 H12 109.183
H10 C4 H13 108.552 H11 C5 H14 109.183
H11 C5 H15 108.552 H12 C4 H13 108.731
H14 C5 H15 108.731

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