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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

B3PW91/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6092 0.0000   0.0000 0.0000 0.6092
S2 -0.9843 -1.0236 0.0000   0.6863 -0.7055 -1.0236
H3 -0.7949 1.3623 0.0000   0.5542 -0.5698 1.3623
H4 0.1254 -1.8374 0.0000   -0.0875 0.0899 -1.8374
C5 0.8400 0.7231 1.2719   0.3260 1.4890 0.7231
C6 0.8400 0.7231 -1.2719   -1.4974 -0.2847 0.7231
H7 1.6103 -0.0581 1.2915   -0.1970 2.0548 -0.0581
H8 1.6103 -0.0581 -1.2915   -2.0486 0.2538 -0.0581
H9 1.3428 1.6993 1.3021   -0.0029 1.8704 1.6993
H10 0.2156 0.6191 2.1644   1.4012 1.6637 0.6191
H11 0.2156 0.6191 -2.1644   -1.7019 -1.3546 0.6191
H12 1.3428 1.6993 -1.3021   -1.8696 0.0547 1.6993
Atom - Atom Distances (Å)
  C1 S2 H3 H4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.9065 1.0950 2.4498 1.5285 1.5285 2.1694 2.1694 2.1649 2.1752 2.1752 2.1649
S2 1.9065 2.3934 1.3761 2.8278 2.8278 3.0548 3.0548 3.8111 2.9703 2.9703 3.8111
H3 1.0950 2.3934 3.3294 2.1678 2.1678 3.0774 3.0774 2.5256 2.5016 2.5016 2.5256
H4 2.4498 1.3761 3.3294 2.9469 2.9469 2.6530 2.6530 3.9605 3.2753 3.2753 3.9605
C5 1.5285 2.8278 2.1678 2.9469 2.5438 1.0973 2.7883 1.0985 1.0942 3.4941 2.7984
C6 1.5285 2.8278 2.1678 2.9469 2.5438 2.7883 1.0973 2.7984 3.4941 1.0942 1.0985
H7 2.1694 3.0548 3.0774 2.6530 1.0973 2.7883 2.5831 1.7777 1.7793 3.7878 3.1443
H8 2.1694 3.0548 3.0774 2.6530 2.7883 1.0973 2.5831 3.1443 3.7878 1.7793 1.7777
H9 2.1649 3.8111 2.5256 3.9605 1.0985 2.7984 1.7777 3.1443 1.7836 3.8018 2.6041
H10 2.1752 2.9703 2.5016 3.2753 1.0942 3.4941 1.7793 3.7878 1.7836 4.3289 3.8018
H11 2.1752 2.9703 2.5016 3.2753 3.4941 1.0942 3.7878 1.7793 3.8018 4.3289 1.7836
H12 2.1649 3.8111 2.5256 3.9605 2.7984 1.0985 3.1443 1.7777 2.6041 3.8018 1.7836
Maximum atom distance is 4.3289Å 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 110.338 S2 C1 C6 110.338
C5 C1 C6 112.635
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H4 95.173 C1 C5 H7 110.341
C1 C5 H9 109.915 C1 C5 H10 110.981
C1 C6 H8 110.341 C1 C6 H11 110.981
C1 C6 H12 109.915 S2 C1 H3 102.374
H3 C1 C5 110.344 H3 C1 C6 110.344
H7 C5 H9 108.114 H7 C5 H10 108.562
H8 C6 H11 108.562 H8 C6 H12 108.114
H9 C5 H10 108.860 H11 C6 H12 108.860

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