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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

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is Cs
Atom Internal
x (Å) y (Å) z (Å)
C1 0.3527 -0.0106 0.0000
S2 -1.5081 0.0951 0.0000
C3 0.8366 1.4473 0.0000
C4 0.8366 -0.7354 1.2623
C5 0.8366 -0.7354 -1.2623
H6 -1.7473 -1.2306 0.0000
H7 1.9319 1.4712 0.0000
H8 0.4865 1.9837 -0.8869
H9 0.4865 1.9837 0.8869
H10 1.9333 -0.7628 1.2826
H11 1.9333 -0.7628 -1.2826
H12 0.4874 -0.2304 2.1664
H13 0.4775 -1.7689 1.2902
H14 0.4874 -0.2304 -2.1664
H15 0.4775 -1.7689 -1.2902
Atom - Atom Distances (Å)
  C1 S2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.8638 1.5361 1.5339 1.5339 2.4286 2.1655 2.1867 2.1867 2.1700 2.1700 2.1817 2.1844 2.1817 2.1844
S2 1.8638 2.7067 2.7894 2.7894 1.3470 3.7050 2.8864 2.8864 3.7715 3.7715 2.9633 3.0136 2.9633 3.0136
C3 1.5361 2.7067 2.5214 2.5214 3.7212 1.0955 1.0940 1.0940 2.7807 2.7807 2.7622 3.4839 2.7622 3.4839
C4 1.5339 2.7894 2.5214 2.5246 2.9180 2.7681 3.4836 2.7671 1.0972 2.7713 1.0928 1.0945 3.4833 2.7771
C5 1.5339 2.7894 2.5214 2.5246 2.9180 2.7681 2.7671 3.4836 2.7713 1.0972 3.4833 2.7771 1.0928 1.0945
H6 2.4286 1.3470 3.7212 2.9180 2.9180 4.5646 4.0134 4.0134 3.9256 3.9256 3.2692 2.6275 3.2692 2.6275
H7 2.1655 3.7050 1.0955 2.7681 2.7681 4.5646 1.7716 1.7716 2.5760 2.5760 3.1105 3.7787 3.1105 3.7787
H8 2.1867 2.8864 1.0940 3.4836 2.7671 4.0134 1.7716 1.7738 3.7872 3.1293 3.7716 4.3384 2.5572 3.7742
H9 2.1867 2.8864 1.0940 2.7671 3.4836 4.0134 1.7716 1.7738 3.1293 3.7872 2.5572 3.7742 3.7716 4.3384
H10 2.1700 3.7715 2.7807 1.0972 2.7713 3.9256 2.5760 3.7872 3.1293 2.5652 1.7762 1.7697 3.7775 3.1227
H11 2.1700 3.7715 2.7807 2.7713 1.0972 3.9256 2.5760 3.1293 3.7872 2.5652 3.7775 3.1227 1.7762 1.7697
H12 2.1817 2.9633 2.7622 1.0928 3.4833 3.2692 3.1105 3.7716 2.5572 1.7762 3.7775 1.7705 4.3328 3.7836
H13 2.1844 3.0136 3.4839 1.0945 2.7771 2.6275 3.7787 4.3384 3.7742 1.7697 3.1227 1.7705 3.7836 2.5804
H14 2.1817 2.9633 2.7622 3.4833 1.0928 3.2692 3.1105 2.5572 3.7716 3.7775 1.7762 4.3328 3.7836 1.7705
H15 2.1844 3.0136 3.4839 2.7771 1.0945 2.6275 3.7787 3.7742 4.3384 3.1227 1.7697 3.7836 2.5804 1.7705
Maximum atom distance is 4.5646Å 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
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

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