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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

PBE1PBE/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3480 -0.0112 0.0000   0.3481 0.0058 0.0000
S2 -1.4925 0.0960 0.0000   -1.4954 0.0229 0.0000
C3 0.8284 1.4352 0.0000   0.7572 1.4740 0.0000
C4 0.8284 -0.7302 1.2526   0.8631 -0.6888 1.2526
C5 0.8284 -0.7302 -1.2526   0.8631 -0.6888 -1.2526
H6 -1.7307 -1.2281 0.0000   -1.6686 -1.3112 0.0000
H7 1.9211 1.4579 0.0000   1.8475 1.5501 0.0000
H8 0.4774 1.9688 -0.8853   0.3806 1.9898 -0.8853
H9 0.4774 1.9688 0.8853   0.3806 1.9898 0.8853
H10 1.9225 -0.7551 1.2737   1.9571 -0.6602 1.2737
H11 1.9225 -0.7551 -1.2737   1.9571 -0.6602 -1.2737
H12 0.4761 -0.2259 2.1530   0.4866 -0.2024 2.1530
H13 0.4697 -1.7613 1.2781   0.5553 -1.7362 1.2781
H14 0.4761 -0.2259 -2.1530   0.4866 -0.2024 -2.1530
H15 0.4697 -1.7613 -1.2781   0.5553 -1.7362 -1.2781
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8436 1.5242 1.5221 1.5221 2.4086 2.1524 2.1728 2.1728 2.1575 2.1575 2.1674 2.1705 2.1674 2.1705
S2 1.8436 2.6796 2.7637 2.7637 1.3453 3.6753 2.8587 2.8587 3.7429 3.7429 2.9350 2.9889 2.9350 2.9889
C3 1.5242 2.6796 2.5016 2.5016 3.6935 1.0929 1.0916 1.0916 2.7599 2.7599 2.7420 3.4612 2.7420 3.4612
C4 1.5221 2.7637 2.5016 2.5051 2.8924 2.7478 3.4610 2.7464 1.0946 2.7531 1.0905 1.0920 3.4606 2.7561
C5 1.5221 2.7637 2.5016 2.5051 2.8924 2.7478 2.7464 3.4610 2.7531 1.0946 3.4606 2.7561 1.0905 1.0920
H6 2.4086 1.3453 3.6935 2.8924 2.8924 4.5332 3.9849 3.9849 3.8977 3.8977 3.2419 2.6000 3.2419 2.6000
H7 2.1524 3.6753 1.0929 2.7478 2.7478 4.5332 1.7689 1.7689 2.5533 2.5533 3.0917 3.7554 3.0917 3.7554
H8 2.1728 2.8587 1.0916 3.4610 2.7464 3.9849 1.7689 1.7706 3.7642 3.1079 3.7480 4.3121 2.5345 3.7507
H9 2.1728 2.8587 1.0916 2.7464 3.4610 3.9849 1.7689 1.7706 3.1079 3.7642 2.5345 3.7507 3.7480 4.3121
H10 2.1575 3.7429 2.7599 1.0946 2.7531 3.8977 2.5533 3.7642 3.1079 2.5474 1.7735 1.7672 3.7569 3.1040
H11 2.1575 3.7429 2.7599 2.7531 1.0946 3.8977 2.5533 3.1079 3.7642 2.5474 3.7569 3.1040 1.7735 1.7672
H12 2.1674 2.9350 2.7420 1.0905 3.4606 3.2419 3.0917 3.7480 2.5345 1.7735 3.7569 1.7671 4.3059 3.7589
H13 2.1705 2.9889 3.4612 1.0920 2.7561 2.6000 3.7554 4.3121 3.7507 1.7672 3.1040 1.7671 3.7589 2.5562
H14 2.1674 2.9350 2.7420 3.4606 1.0905 3.2419 3.0917 2.5345 3.7480 3.7569 1.7735 4.3059 3.7589 1.7671
H15 2.1705 2.9889 3.4612 2.7561 1.0920 2.6000 3.7554 3.7507 4.3121 3.1040 1.7672 3.7589 2.5562 1.7671
Maximum atom distance is 4.5332Å 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 105.039 S2 C1 C4 110.034
S2 C1 C5 110.034 C3 C1 C4 110.414
C3 C1 C5 110.414 C4 C1 C5 110.762
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H6 96.864 C1 C3 H7 109.560
C1 C3 H8 111.257 C1 C3 H9 111.257
C1 C4 H10 110.006 C1 C4 H12 111.045
C1 C4 H13 111.199 C1 C5 H11 110.006
C1 C5 H14 111.045 C1 C5 H15 111.199
H7 C3 H8 108.139 H7 C3 H9 108.139
H8 C3 H9 108.384 H10 C4 H12 108.511
H10 C4 H13 107.841 H11 C5 H14 108.511
H11 C5 H15 107.841 H12 C4 H13 108.134
H14 C5 H15 108.134

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