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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

PBEPBE/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3562 -0.0127 0.0000   -0.3564 -0.0052 0.0000
S2 -1.5070 0.0992 0.0000   1.5101 -0.0234 0.0000
C3 0.8354 1.4442 0.0000   -0.7619 -1.4843 0.0000
C4 0.8354 -0.7365 1.2615   -0.8713 0.6936 1.2615
C5 0.8354 -0.7365 -1.2615   -0.8713 0.6936 -1.2615
H6 -1.7398 -1.2376 0.0000   1.6756 1.3233 0.0000
H7 1.9354 1.4702 0.0000   -1.8592 -1.5654 0.0000
H8 0.4814 1.9809 -0.8910   -0.3814 -2.0025 -0.8910
H9 0.4814 1.9809 0.8910   -0.3814 -2.0025 0.8910
H10 1.9369 -0.7621 1.2864   -1.9727 0.6640 1.2864
H11 1.9369 -0.7621 -1.2864   -1.9727 0.6640 -1.2864
H12 0.4786 -0.2297 2.1673   -0.4895 0.2054 2.1673
H13 0.4747 -1.7744 1.2862   -0.5631 1.7484 1.2862
H14 0.4786 -0.2297 -2.1673   -0.4895 0.2054 -2.1673
H15 0.4747 -1.7744 -1.2862   -0.5631 1.7484 -1.2862
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8666 1.5336 1.5313 1.5313 2.4277 2.1662 2.1872 2.1872 2.1714 2.1714 2.1816 2.1845 2.1816 2.1845
S2 1.8666 2.7011 2.7886 2.7886 1.3569 3.7054 2.8790 2.8790 3.7759 3.7759 2.9577 3.0153 2.9577 3.0153
C3 1.5336 2.7011 2.5192 2.5192 3.7180 1.1003 1.0988 1.0988 2.7814 2.7814 2.7616 3.4848 2.7616 3.4848
C4 1.5313 2.7886 2.5192 2.5229 2.9110 2.7695 3.4846 2.7652 1.1021 2.7759 1.0975 1.0992 3.4843 2.7745
C5 1.5313 2.7886 2.5192 2.5229 2.9110 2.7695 2.7652 3.4846 2.7759 1.1021 3.4843 2.7745 1.0975 1.0992
H6 2.4277 1.3569 3.7180 2.9110 2.9110 4.5649 4.0108 4.0108 3.9242 3.9242 3.2610 2.6166 3.2610 2.6166
H7 2.1662 3.7054 1.1003 2.7695 2.7695 4.5649 1.7801 1.7801 2.5764 2.5764 3.1159 3.7836 3.1159 3.7836
H8 2.1872 2.8790 1.0988 3.4846 2.7652 4.0108 1.7801 1.7821 3.7926 3.1303 3.7736 4.3408 2.5526 3.7761
H9 2.1872 2.8790 1.0988 2.7652 3.4846 4.0108 1.7801 1.7821 3.1303 3.7926 2.5526 3.7761 3.7736 4.3408
H10 2.1714 3.7759 2.7814 1.1021 2.7759 3.9242 2.5764 3.7926 3.1303 2.5727 1.7850 1.7785 3.7866 3.1275
H11 2.1714 3.7759 2.7814 2.7759 1.1021 3.9242 2.5764 3.1303 3.7926 2.5727 3.7866 3.1275 1.7850 1.7785
H12 2.1816 2.9577 2.7616 1.0975 3.4843 3.2610 3.1159 3.7736 2.5526 1.7850 3.7866 1.7783 4.3346 3.7832
H13 2.1845 3.0153 3.4848 1.0992 2.7745 2.6166 3.7836 4.3408 3.7761 1.7785 3.1275 1.7783 3.7832 2.5724
H14 2.1816 2.9577 2.7616 3.4843 1.0975 3.2610 3.1159 2.5526 3.7736 3.7866 1.7850 4.3346 3.7832 1.7783
H15 2.1845 3.0153 3.4848 2.7745 1.0992 2.6166 3.7836 3.7761 4.3408 3.1275 1.7785 3.7832 2.5724 1.7783
Maximum atom distance is 4.5649Å 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 104.772 S2 C1 C4 109.918
S2 C1 C5 109.918 C3 C1 C4 110.564
C3 C1 C5 110.564 C4 C1 C5 110.936
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.445 C1 C3 H7 109.558
C1 C3 H8 111.306 C1 C3 H9 111.306
C1 C4 H10 110.022 C1 C4 H12 111.098
C1 C4 H13 111.237 C1 C5 H11 110.022
C1 C5 H14 111.098 C1 C5 H15 111.237
H7 C3 H8 108.092 H7 C3 H9 108.092
H8 C3 H9 108.375 H10 C4 H12 108.482
H10 C4 H13 107.788 H11 C5 H14 108.482
H11 C5 H15 107.788 H12 C4 H13 108.104
H14 C5 H15 108.104

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