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Geometry for CH3CHSHCH3 (2-Propanethiol) 1A' CS

1910171554
InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3 INChIKey=KJRCEJOSASVSRA-UHFFFAOYSA-N

B3LYP/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4234 0.3661 0.0000   -0.2943 0.3044 0.3661
S2 0.0576 -1.4116 0.0000   0.0401 -0.0414 -1.4116
H3 -1.5294 0.3653 0.0000   -1.0629 1.0996 0.3653
H4 1.3946 -1.1506 0.0000   0.9693 -1.0027 -1.1506
C5 0.0576 1.1139 1.2862   0.9648 0.8525 1.1139
C6 0.0576 1.1139 -1.2862   -0.8847 -0.9353 1.1139
H7 1.1576 1.1424 1.3323   1.7625 0.0936 1.1424
H8 1.1576 1.1424 -1.3323   -0.1534 -1.7583 1.1424
H9 -0.3127 2.1515 1.2873   0.7082 1.1195 2.1515
H10 -0.3143 0.6101 2.1915   1.3572 1.7491 0.6101
H11 -0.3143 0.6101 -2.1915   -1.7941 -1.2971 0.6101
H12 -0.3127 2.1515 -1.2873   -1.1428 -0.6698 2.1515
Atom - Atom Distances (Å)
  C1 S2 H3 H4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.8417 1.1060 2.3676 1.5636 1.5636 2.2084 2.2084 2.2038 2.2077 2.2077 2.2038
S2 1.8417 2.3824 1.3622 2.8342 2.8342 3.0835 3.0835 3.8065 3.0047 3.0047 3.8065
H3 1.1060 2.3824 3.2936 2.1756 2.1756 3.0982 3.0982 2.5155 2.5177 2.5177 2.5155
H4 2.3676 1.3622 3.2936 2.9274 2.9274 2.6625 2.6625 3.9339 3.2898 3.2898 3.9339
C5 1.5636 2.8342 2.1756 2.9274 2.5723 1.1013 2.8402 1.1017 1.1008 3.5336 2.7993
C6 1.5636 2.8342 2.1756 2.9274 2.5723 2.8402 1.1013 2.7993 3.5336 1.1008 1.1017
H7 2.2084 3.0835 3.0982 2.6625 1.1013 2.8402 2.6645 1.7838 1.7856 3.8557 3.1689
H8 2.2084 3.0835 3.0982 2.6625 2.8402 1.1013 2.6645 3.1689 3.8557 1.7856 1.7838
H9 2.2038 3.8065 2.5155 3.9339 1.1017 2.7993 1.7838 3.1689 1.7870 3.8049 2.5745
H10 2.2077 3.0047 2.5177 3.2898 1.1008 3.5336 1.7856 3.8557 1.7870 4.3829 3.8049
H11 2.2077 3.0047 2.5177 3.2898 3.5336 1.1008 3.8557 1.7856 3.8049 4.3829 1.7870
H12 2.2038 3.8065 2.5155 3.9339 2.7993 1.1017 3.1689 1.7838 2.5745 3.8049 1.7870
Maximum atom distance is 4.3829Å between atoms H10 and H11.
picture of 2-Propanethiol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S2 C1 C5 112.412 S2 C1 C6 112.412
C5 C1 C6 110.689
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H4 94.092 C1 C5 H7 110.739
C1 C5 H9 110.353 C1 C5 H10 110.713
C1 C6 H8 110.739 C1 C6 H11 110.713
C1 C6 H12 110.353 S2 C1 H3 105.097
H3 C1 C5 107.940 H3 C1 C6 107.940
H7 C5 H9 108.136 H7 C5 H10 108.358
H8 C6 H11 108.358 H8 C6 H12 108.136
H9 C5 H10 108.458 H11 C6 H12 108.458

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