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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

B1B95/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3513 -0.0101 0.0000   -0.3514 -0.0066 0.0000
S2 -1.4976 0.0937 0.0000   1.5004 -0.0225 0.0000
C3 0.8302 1.4378 0.0000   -0.7610 -1.4756 0.0000
C4 0.8302 -0.7291 1.2542   -0.8638 0.6889 1.2542
C5 0.8302 -0.7291 -1.2542   -0.8638 0.6889 -1.2542
H6 -1.7206 -1.2405 0.0000   1.6598 1.3207 0.0000
H7 1.9292 1.4635 0.0000   -1.8575 -1.5534 0.0000
H8 0.4763 1.9740 -0.8904   -0.3821 -1.9943 -0.8904
H9 0.4763 1.9740 0.8904   -0.3821 -1.9943 0.8904
H10 1.9305 -0.7549 1.2782   -1.9642 0.6624 1.2782
H11 1.9305 -0.7549 -1.2782   -1.9642 0.6624 -1.2782
H12 0.4739 -0.2221 2.1592   -0.4840 0.1994 2.1592
H13 0.4704 -1.7667 1.2796   -0.5537 1.7423 1.2796
H14 0.4739 -0.2221 -2.1592   -0.4840 0.1994 -2.1592
H15 0.4704 -1.7667 -1.2796   -0.5537 1.7423 -1.2796
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8518 1.5251 1.5229 1.5229 2.4097 2.1590 2.1783 2.1783 2.1639 2.1639 2.1731 2.1765 2.1731 2.1765
S2 1.8518 2.6880 2.7692 2.7692 1.3527 3.6904 2.8678 2.8678 3.7558 3.7558 2.9409 2.9952 2.9409 2.9952
C3 1.5251 2.6880 2.5038 2.5038 3.6986 1.0993 1.0979 1.0979 2.7663 2.7663 2.7467 3.4692 2.7467 3.4692
C4 1.5229 2.7692 2.5038 2.5084 2.8881 2.7547 3.4686 2.7503 1.1009 2.7613 1.0968 1.0985 3.4692 2.7616
C5 1.5229 2.7692 2.5038 2.5084 2.8881 2.7547 2.7503 3.4686 2.7613 1.1009 3.4692 2.7616 1.0968 1.0985
H6 2.4097 1.3527 3.6986 2.8881 2.8881 4.5423 3.9940 3.9940 3.8988 3.8988 3.2428 2.5913 3.2428 2.5913
H7 2.1590 3.6904 1.0993 2.7547 2.7547 4.5423 1.7788 1.7788 2.5602 2.5602 3.1018 3.7682 3.1018 3.7682
H8 2.1783 2.8678 1.0979 3.4686 2.7503 3.9940 1.7788 1.7808 3.7768 3.1163 3.7581 4.3245 2.5362 3.7608
H9 2.1783 2.8678 1.0979 2.7503 3.4686 3.9940 1.7788 1.7808 3.1163 3.7768 2.5362 3.7608 3.7581 4.3245
H10 2.1639 3.7558 2.7663 1.1009 2.7613 3.8988 2.5602 3.7768 3.1163 2.5564 1.7837 1.7765 3.7711 3.1142
H11 2.1639 3.7558 2.7663 2.7613 1.1009 3.8988 2.5602 3.1163 3.7768 2.5564 3.7711 3.1142 1.7837 1.7765
H12 2.1731 2.9409 2.7467 1.0968 3.4692 3.2428 3.1018 3.7581 2.5362 1.7837 3.7711 1.7775 4.3184 3.7698
H13 2.1765 2.9952 3.4692 1.0985 2.7616 2.5913 3.7682 4.3245 3.7608 1.7765 3.1142 1.7775 3.7698 2.5592
H14 2.1731 2.9409 2.7467 3.4692 1.0968 3.2428 3.1018 2.5362 3.7581 3.7711 1.7837 4.3184 3.7698 1.7775
H15 2.1765 2.9952 3.4692 2.7616 1.0985 2.5913 3.7682 3.7608 4.3245 3.1142 1.7765 3.7698 2.5592 1.7775
Maximum atom distance is 4.5423Å 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 105.087 S2 C1 C4 109.904
S2 C1 C5 109.904 C3 C1 C4 110.456
C3 C1 C5 110.456 C4 C1 C5 110.883
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.277 C1 C3 H7 109.637
C1 C3 H8 111.246 C1 C3 H9 111.246
C1 C4 H10 110.077 C1 C4 H12 111.048
C1 C4 H13 111.220 C1 C5 H11 110.077
C1 C5 H14 111.048 C1 C5 H15 111.220
H7 C3 H8 108.110 H7 C3 H9 108.110
H8 C3 H9 108.384 H10 C4 H12 108.510
H10 C4 H13 107.746 H11 C5 H14 108.510
H11 C5 H15 107.746 H12 C4 H13 108.130
H14 C5 H15 108.130

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