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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

LSDA/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3480 -0.0121 0.0000   0.3481 0.0058 0.0000
S2 -1.4847 0.0983 0.0000   -1.4878 0.0220 0.0000
C3 0.8221 1.4228 0.0000   0.7480 1.4631 0.0000
C4 0.8221 -0.7245 1.2431   0.8581 -0.6813 1.2431
C5 0.8221 -0.7245 -1.2431   0.8581 -0.6813 -1.2431
H6 -1.6990 -1.2494 0.0000   -1.6327 -1.3349 0.0000
H7 1.9249 1.4499 0.0000   1.8480 1.5467 0.0000
H8 0.4688 1.9628 -0.8933   0.3676 1.9842 -0.8933
H9 0.4688 1.9628 0.8933   0.3676 1.9842 0.8933
H10 1.9264 -0.7503 1.2702   1.9623 -0.6505 1.2702
H11 1.9264 -0.7503 -1.2702   1.9623 -0.6505 -1.2702
H12 0.4634 -0.2175 2.1519   0.4739 -0.1935 2.1519
H13 0.4634 -1.7667 1.2714   0.5534 -1.7406 1.2714
H14 0.4634 -0.2175 -2.1519   0.4739 -0.1935 -2.1519
H15 0.4634 -1.7667 -1.2714   0.5534 -1.7406 -1.2714
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8360 1.5112 1.5091 1.5091 2.3918 2.1503 2.1709 2.1709 2.1563 2.1563 2.1647 2.1699 2.1647 2.1699
S2 1.8360 2.6600 2.7465 2.7465 1.3646 3.6677 2.8444 2.8444 3.7375 3.7375 2.9198 2.9816 2.9198 2.9816
C3 1.5112 2.6600 2.4811 2.4811 3.6737 1.1031 1.1020 1.1020 2.7487 2.7487 2.7294 3.4522 2.7294 3.4522
C4 1.5091 2.7465 2.4811 2.4861 2.8594 2.7366 3.4511 2.7328 1.1049 2.7453 1.1007 1.1026 3.4512 2.7455
C5 1.5091 2.7465 2.4811 2.4861 2.8594 2.7366 2.7328 3.4511 2.7453 1.1049 3.4512 2.7455 1.1007 1.1026
H6 2.3918 1.3646 3.6737 2.8594 2.8594 4.5186 3.9769 3.9769 3.8737 3.8737 3.2204 2.5613 3.2204 2.5613
H7 2.1503 3.6677 1.1031 2.7366 2.7366 4.5186 1.7835 1.7835 2.5405 2.5405 3.0898 3.7548 3.0898 3.7548
H8 2.1709 2.8444 1.1020 3.4511 2.7328 3.9769 1.7835 1.7866 3.7638 3.1028 3.7452 4.3122 2.5175 3.7486
H9 2.1709 2.8444 1.1020 2.7328 3.4511 3.9769 1.7835 1.7866 3.1028 3.7638 2.5175 3.7486 3.7452 4.3122
H10 2.1563 3.7375 2.7487 1.1049 2.7453 3.8737 2.5405 3.7638 3.1028 2.5404 1.7893 1.7814 3.7596 3.1037
H11 2.1563 3.7375 2.7487 2.7453 1.1049 3.8737 2.5405 3.1028 3.7638 2.5404 3.7596 3.1037 1.7893 1.7814
H12 2.1647 2.9198 2.7294 1.1007 3.4512 3.2204 3.0898 3.7452 2.5175 1.7893 3.7596 1.7819 4.3037 3.7575
H13 2.1699 2.9816 3.4522 1.1026 2.7455 2.5613 3.7548 4.3122 3.7486 1.7814 3.1037 1.7819 3.7575 2.5428
H14 2.1647 2.9198 2.7294 3.4512 1.1007 3.2204 3.0898 2.5175 3.7452 3.7596 1.7893 4.3037 3.7575 1.7819
H15 2.1699 2.9816 3.4522 2.7455 1.1026 2.5613 3.7548 3.7486 4.3122 3.1037 1.7814 3.7575 2.5428 1.7819
Maximum atom distance is 4.5186Å 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 104.839 S2 C1 C4 109.997
S2 C1 C5 109.997 C3 C1 C4 110.465
C3 C1 C5 110.465 C4 C1 C5 110.913
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 95.588 C1 C3 H7 109.694
C1 C3 H8 111.390 C1 C3 H9 111.390
C1 C4 H10 110.198 C1 C4 H12 111.118
C1 C4 H13 111.420 C1 C5 H11 110.198
C1 C5 H14 111.118 C1 C5 H15 111.420
H7 C3 H8 107.962 H7 C3 H9 107.962
H8 C3 H9 108.316 H10 C4 H12 108.433
H10 C4 H13 107.598 H11 C5 H14 108.433
H11 C5 H15 107.598 H12 C4 H13 107.945
H14 C5 H15 107.945

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