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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/CEP-121G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4217 0.0000   0.0000 0.0000 0.4217
S2 -1.7349 -0.2659 0.0000   1.6942 -0.3736 -0.2659
H3 -0.1798 1.5055 0.0000   0.1755 -0.0387 1.5055
H4 -1.3728 -1.5784 0.0000   1.3405 -0.2956 -1.5784
C5 0.7686 0.0408 1.2814   -1.0265 -1.0858 0.0408
C6 0.7686 0.0408 -1.2814   -0.4746 1.4168 0.0408
H7 0.9328 -1.0443 1.3311   -1.1975 -1.0990 -1.0443
H8 0.9328 -1.0443 -1.3311   -0.6242 1.5007 -1.0443
H9 1.7541 0.5291 1.2943   -1.9917 -0.8861 0.5291
H10 0.2197 0.3426 2.1800   -0.6840 -2.0815 0.3426
H11 0.2197 0.3426 -2.1800   0.2549 2.1762 0.3426
H12 1.7541 0.5291 -1.2943   -1.4342 1.6417 0.5291
Atom - Atom Distances (Å)
  C1 S2 H3 H4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.8662 1.0986 2.4259 1.5420 1.5420 2.1888 2.1888 2.1826 2.1925 2.1925 2.1826
S2 1.8662 2.3572 1.3616 2.8290 2.8290 3.0812 3.0812 3.8053 2.9905 2.9905 3.8053
H3 1.0986 2.3572 3.3066 2.1648 2.1648 3.0840 3.0840 2.5236 2.5029 2.5029 2.5236
H4 2.4259 1.3616 3.3066 2.9748 2.9748 2.7153 2.7153 3.9868 3.3134 3.3134 3.9868
C5 1.5420 2.8290 2.1648 2.9748 2.5628 1.0986 2.8336 1.0999 1.0954 3.5176 2.8007
C6 1.5420 2.8290 2.1648 2.9748 2.5628 2.8336 1.0986 2.8007 3.5176 1.0954 1.0999
H7 2.1888 3.0812 3.0840 2.7153 1.0986 2.8336 2.6622 1.7752 1.7755 3.8418 3.1690
H8 2.1888 3.0812 3.0840 2.7153 2.8336 1.0986 2.6622 3.1690 3.8418 1.7755 1.7752
H9 2.1826 3.8053 2.5236 3.9868 1.0999 2.8007 1.7752 3.1690 1.7815 3.8026 2.5886
H10 2.1925 2.9905 2.5029 3.3134 1.0954 3.5176 1.7755 3.8418 1.7815 4.3600 3.8026
H11 2.1925 2.9905 2.5029 3.3134 3.5176 1.0954 3.8418 1.7755 3.8026 4.3600 1.7815
H12 2.1826 3.8053 2.5236 3.9868 2.8007 1.0999 3.1690 1.7752 2.5886 3.8026 1.7815
Maximum atom distance is 4.3600Å 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 111.860 S2 C1 C6 111.860
C5 C1 C6 112.402
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H4 96.198 C1 C5 H7 110.859
C1 C5 H9 110.287 C1 C5 H10 111.344
C1 C6 H8 110.859 C1 C6 H11 111.344
C1 C6 H12 110.287 S2 C1 H3 102.204
H3 C1 C5 108.980 H3 C1 C6 108.980
H7 C5 H9 107.696 H7 C5 H10 108.049
H8 C6 H11 108.049 H8 C6 H12 107.696
H9 C5 H10 108.486 H11 C6 H12 108.486

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