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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/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3474 -0.0123 0.0000   -0.3475 -0.0060 0.0000
S2 -1.4803 0.0993 0.0000   1.4835 -0.0213 0.0000
C3 0.8204 1.4207 0.0000   -0.7445 -1.4619 0.0000
C4 0.8204 -0.7247 1.2405   -0.8574 0.6806 1.2405
C5 0.8204 -0.7247 -1.2405   -0.8574 0.6806 -1.2405
H6 -1.7049 -1.2393 0.0000   1.6374 1.3273 0.0000
H7 1.9212 1.4441 0.0000   -1.8426 -1.5431 0.0000
H8 0.4654 1.9566 -0.8925   -0.3618 -1.9784 -0.8925
H9 0.4654 1.9566 0.8925   -0.3618 -1.9784 0.8925
H10 1.9228 -0.7507 1.2629   -1.9596 0.6485 1.2629
H11 1.9228 -0.7507 -1.2629   -1.9596 0.6485 -1.2629
H12 0.4629 -0.2165 2.1466   -0.4736 0.1919 2.1466
H13 0.4576 -1.7632 1.2641   -0.5497 1.7367 1.2641
H14 0.4629 -0.2165 -2.1466   -0.4736 0.1919 -2.1466
H15 0.4576 -1.7632 -1.2641   -0.5497 1.7367 -1.2641
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8310 1.5091 1.5067 1.5067 2.3911 2.1443 2.1650 2.1650 2.1499 2.1499 2.1594 2.1623 2.1594 2.1623
S2 1.8310 2.6531 2.7406 2.7406 1.3574 3.6577 2.8340 2.8340 3.7280 3.7280 2.9127 2.9702 2.9127 2.9702
C3 1.5091 2.6531 2.4783 2.4783 3.6678 1.1011 1.0999 1.0999 2.7432 2.7432 2.7233 3.4448 2.7233 3.4448
C4 1.5067 2.7406 2.4783 2.4811 2.8602 2.7303 3.4446 2.7270 1.1029 2.7355 1.0986 1.1003 3.4437 2.7356
C5 1.5067 2.7406 2.4783 2.4811 2.8602 2.7303 2.7270 3.4446 2.7355 1.1029 3.4437 2.7356 1.0986 1.1003
H6 2.3911 1.3574 3.6678 2.8602 2.8602 4.5110 3.9649 3.9649 3.8722 3.8722 3.2177 2.5591 3.2177 2.5591
H7 2.1443 3.6577 1.1011 2.7303 2.7303 4.5110 1.7829 1.7829 2.5322 2.5322 3.0810 3.7452 3.0810 3.7452
H8 2.1650 2.8340 1.0999 3.4446 2.7270 3.9649 1.7829 1.7850 3.7549 3.0969 3.7362 4.2998 2.5091 3.7383
H9 2.1650 2.8340 1.0999 2.7270 3.4446 3.9649 1.7829 1.7850 3.0969 3.7549 2.5091 3.7383 3.7362 4.2998
H10 2.1499 3.7280 2.7432 1.1029 2.7355 3.8722 2.5322 3.7549 3.0969 2.5258 1.7882 1.7810 3.7472 3.0916
H11 2.1499 3.7280 2.7432 2.7355 1.1029 3.8722 2.5322 3.0969 3.7549 2.5258 3.7472 3.0916 1.7882 1.7810
H12 2.1594 2.9127 2.7233 1.0986 3.4437 3.2177 3.0810 3.7362 2.5091 1.7882 3.7472 1.7807 4.2932 3.7450
H13 2.1623 2.9702 3.4448 1.1003 2.7356 2.5591 3.7452 4.2998 3.7383 1.7810 3.0916 1.7807 3.7450 2.5282
H14 2.1594 2.9127 2.7233 3.4437 1.0986 3.2177 3.0810 2.5091 3.7362 3.7472 1.7882 4.2932 3.7450 1.7807
H15 2.1623 2.9702 3.4448 2.7356 1.1003 2.5591 3.7452 3.7383 4.2998 3.0916 1.7810 3.7450 2.5282 1.7807
Maximum atom distance is 4.5110Å 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 104.771 S2 C1 C4 110.010
S2 C1 C5 110.010 C3 C1 C4 110.524
C3 C1 C5 110.524 C4 C1 C5 110.840
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.031 C1 C3 H7 109.483
C1 C3 H8 111.193 C1 C3 H9 111.193
C1 C4 H10 109.974 C1 C4 H12 110.987
C1 C4 H13 111.124 C1 C5 H11 109.974
C1 C5 H14 110.987 C1 C5 H15 111.124
H7 C3 H8 108.200 H7 C3 H9 108.200
H8 C3 H9 108.474 H10 C4 H12 108.628
H10 C4 H13 107.874 H11 C5 H14 108.628
H11 C5 H15 107.874 H12 C4 H13 108.157
H14 C5 H15 108.157

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