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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

BLYP/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4128 0.3975 0.0000   0.0179 0.4124 0.3975
S2 0.0547 -1.4151 0.0000   -0.0024 -0.0546 -1.4151
H3 -1.5145 0.3395 0.0000   0.0655 1.5131 0.3395
H4 1.4010 -1.2251 0.0000   -0.0606 -1.3997 -1.2251
C5 0.0547 1.1119 1.2821   1.2786 -0.1101 1.1119
C6 0.0547 1.1119 -1.2821   -1.2833 0.0008 1.1119
H7 1.1555 1.1477 1.3327   1.2815 -1.2120 1.1477
H8 1.1555 1.1477 -1.3327   -1.3815 -1.0967 1.1477
H9 -0.3152 2.1519 1.2952   1.3076 0.2589 2.1519
H10 -0.3110 0.5999 2.1834   2.1949 0.2163 0.5999
H11 -0.3110 0.5999 -2.1834   -2.1679 0.4052 0.5999
H12 -0.3152 2.1519 -1.2952   -1.2803 0.3709 2.1519
Atom - Atom Distances (Å)
  C1 S2 H3 H4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.8718 1.1033 2.4336 1.5404 1.5404 2.1905 2.1905 2.1829 2.1952 2.1952 2.1829
S2 1.8718 2.3540 1.3596 2.8336 2.8336 3.0912 3.0912 3.8128 2.9936 2.9936 3.8128
H3 1.1033 2.3540 3.3088 2.1686 2.1686 3.0916 3.0916 2.5299 2.5067 2.5067 2.5299
H4 2.4336 1.3596 3.3088 2.9863 2.9863 2.7325 2.7325 4.0033 3.3210 3.3210 4.0033
C5 1.5404 2.8336 2.1686 2.9863 2.5643 1.1025 2.8373 1.1039 1.0992 3.5222 2.8037
C6 1.5404 2.8336 2.1686 2.9863 2.5643 2.8373 1.1025 2.8037 3.5222 1.0992 1.1039
H7 2.1905 3.0912 3.0916 2.7325 1.1025 2.8373 2.6655 1.7812 1.7817 3.8489 3.1744
H8 2.1905 3.0912 3.0916 2.7325 2.8373 1.1025 2.6655 3.1744 3.8489 1.7817 1.7812
H9 2.1829 3.8128 2.5299 4.0033 1.1039 2.8037 1.7812 3.1744 1.7882 3.8091 2.5904
H10 2.1952 2.9936 2.5067 3.3210 1.0992 3.5222 1.7817 3.8489 1.7882 4.3669 3.8091
H11 2.1952 2.9936 2.5067 3.3210 3.5222 1.0992 3.8489 1.7817 3.8091 4.3669 1.7882
H12 2.1829 3.8128 2.5299 4.0033 2.8037 1.1039 3.1744 1.7812 2.5904 3.8091 1.7882
Maximum atom distance is 4.3669Å 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 111.919 S2 C1 C6 111.919
C5 C1 C6 112.681
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H4 96.430 C1 C5 H7 110.870
C1 C5 H9 110.188 C1 C5 H10 111.440
C1 C6 H8 110.870 C1 C6 H11 111.440
C1 C6 H12 110.188 S2 C1 H3 101.451
H3 C1 C5 109.112 H3 C1 C6 109.112
H7 C5 H9 107.662 H7 C5 H10 108.040
H8 C6 H11 108.040 H8 C6 H12 107.662
H9 C5 H10 108.519 H11 C6 H12 108.519

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