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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

HF/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3812 -0.0064 0.0000   0.3811 0.0079 0.0000
S2 -1.5375 0.0895 0.0000   -1.5398 0.0318 0.0000
C3 0.8509 1.4503 0.0000   0.7959 1.4811 0.0000
C4 0.8509 -0.7329 1.2615   0.8778 -0.7005 1.2615
C5 0.8509 -0.7329 -1.2615   0.8778 -0.7005 -1.2615
H6 -1.7999 -1.2406 0.0000   -1.7521 -1.3072 0.0000
H7 1.9360 1.4793 0.0000   1.8792 1.5508 0.0000
H8 0.4985 1.9767 -0.8780   0.4241 1.9940 -0.8780
H9 0.4985 1.9767 0.8780   0.4241 1.9940 0.8780
H10 1.9366 -0.7569 1.2855   1.9637 -0.6838 1.2855
H11 1.9366 -0.7569 -1.2855   1.9637 -0.6838 -1.2855
H12 0.5001 -0.2324 2.1542   0.5085 -0.2135 2.1542
H13 0.4955 -1.7566 1.2851   0.5610 -1.7368 1.2851
H14 0.5001 -0.2324 -2.1542   0.5085 -0.2135 -2.1542
H15 0.4955 -1.7566 -1.2851   0.5610 -1.7368 -1.2851
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.9211 1.5305 1.5296 1.5296 2.5060 2.1505 2.1719 2.1719 2.1530 2.1530 2.1692 2.1743 2.1692 2.1743
S2 1.9211 2.7489 2.8235 2.8235 1.3557 3.7412 2.9117 2.9117 3.7999 3.7999 2.9826 3.0320 2.9826 3.0320
C3 1.5305 2.7489 2.5215 2.5215 3.7772 1.0855 1.0826 1.0826 2.7755 2.7755 2.7559 3.4730 2.7559 3.4730
C4 1.5296 2.8235 2.5215 2.5229 2.9792 2.7681 3.4704 2.7592 1.0863 2.7689 1.0819 1.0838 3.4699 2.7675
C5 1.5296 2.8235 2.5215 2.5229 2.9792 2.7681 2.7592 3.4704 2.7689 1.0863 3.4699 2.7675 1.0819 1.0838
H6 2.5060 1.3557 3.7772 2.9792 2.9792 4.6210 4.0502 4.0502 3.9810 3.9810 3.3086 2.6808 3.3086 2.6808
H7 2.1505 3.7412 1.0855 2.7681 2.7681 4.6210 1.7563 1.7563 2.5793 2.5793 3.1035 3.7679 3.1035 3.7679
H8 2.1719 2.9117 1.0826 3.4704 2.7592 4.0502 1.7563 1.7560 3.7711 3.1156 3.7515 4.3146 2.5512 3.7554
H9 2.1719 2.9117 1.0826 2.7592 3.4704 4.0502 1.7563 1.7560 3.1156 3.7711 2.5512 3.7554 3.7515 4.3146
H10 2.1530 3.7999 2.7755 1.0863 2.7689 3.9810 2.5793 3.7711 3.1156 2.5711 1.7587 1.7539 3.7643 3.1120
H11 2.1530 3.7999 2.7755 2.7689 1.0863 3.9810 2.5793 3.1156 3.7711 2.5711 3.7643 3.1120 1.7587 1.7539
H12 2.1692 2.9826 2.7559 1.0819 3.4699 3.3086 3.1035 3.7515 2.5512 1.7587 3.7643 1.7545 4.3083 3.7619
H13 2.1743 3.0320 3.4730 1.0838 2.7675 2.6808 3.7679 4.3146 3.7554 1.7539 3.1120 1.7545 3.7619 2.5702
H14 2.1692 2.9826 2.7559 3.4699 1.0819 3.3086 3.1035 2.5512 3.7515 3.7643 1.7587 4.3083 3.7619 1.7545
H15 2.1743 3.0320 3.4730 2.7675 1.0838 2.6808 3.7679 3.7554 4.3146 3.1120 1.7539 3.7619 2.5702 1.7545
Maximum atom distance is 4.6210Å 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 105.012 S2 C1 C4 109.293
S2 C1 C5 109.293 C3 C1 C4 110.965
C3 C1 C5 110.965 C4 C1 C5 111.113
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 98.297 C1 C3 H7 109.402
C1 C3 H8 111.276 C1 C3 H9 111.276
C1 C4 H10 109.615 C1 C4 H12 111.173
C1 C4 H13 111.463 C1 C5 H11 109.615
C1 C5 H14 111.173 C1 C5 H15 111.463
H7 C3 H8 108.202 H7 C3 H9 108.202
H8 C3 H9 108.381 H10 C4 H12 108.420
H10 C4 H13 107.841 H11 C5 H14 108.420
H11 C5 H15 107.841 H12 C4 H13 108.219
H14 C5 H15 108.219

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