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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


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6162 0.0000   0.0000 0.0000 0.6162
S2 -0.9734 -1.0844 0.0000   0.6851 -0.6915 -1.0844
H3 -0.8396 1.3317 0.0000   0.5909 -0.5965 1.3317
H4 0.1632 -1.8941 0.0000   -0.1149 0.1160 -1.8941
C5 0.8303 0.7744 1.2887   0.3312 1.4968 0.7744
C6 0.8303 0.7744 -1.2887   -1.4999 -0.3171 0.7744
H7 1.6416 0.0263 1.3333   -0.2081 2.1046 0.0263
H8 1.6416 0.0263 -1.3333   -2.1025 0.2279 0.0263
H9 1.2968 1.7773 1.3152   0.0217 1.8469 1.7773
H10 0.2052 0.6581 2.1872   1.4094 1.6851 0.6581
H11 0.2052 0.6581 -2.1872   -1.6983 -1.3935 0.6581
H12 1.2968 1.7773 -1.3152   -1.8470 -0.0043 1.7773
Atom - Atom Distances (Å)
  C1 S2 H3 H4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.9595 1.1031 2.5156 1.5411 1.5411 2.1956 2.1956 2.1817 2.1972 2.1972 2.1817
S2 1.9595 2.4198 1.3955 2.8930 2.8930 3.1384 3.1384 3.8824 3.0347 3.0347 3.8824
H3 1.1031 2.4198 3.3781 2.1817 2.1817 3.1045 3.1045 2.5481 2.5158 2.5158 2.5481
H4 2.5156 1.3955 3.3781 3.0375 3.0375 2.7661 2.7661 4.0613 3.3614 3.3614 4.0613
C5 1.5411 2.8930 2.1817 3.0375 2.5774 1.1044 2.8447 1.1064 1.1007 3.5336 2.8291
C6 1.5411 2.8930 2.1817 3.0375 2.5774 2.8447 1.1044 2.8291 3.5336 1.1007 1.1064
H7 2.1956 3.1384 3.1045 2.7661 1.1044 2.8447 2.6666 1.7846 1.7865 3.8544 3.1936
H8 2.1956 3.1384 3.1045 2.7661 2.8447 1.1044 2.6666 3.1936 3.8544 1.7865 1.7846
H9 2.1817 3.8824 2.5481 4.0613 1.1064 2.8291 1.7846 3.1936 1.7902 3.8356 2.6305
H10 2.1972 3.0347 2.5158 3.3614 1.1007 3.5336 1.7865 3.8544 1.7902 4.3745 3.8356
H11 2.1972 3.0347 2.5158 3.3614 3.5336 1.1007 3.8544 1.7865 3.8356 4.3745 1.7902
H12 2.1817 3.8824 2.5481 4.0613 2.8291 1.1064 3.1936 1.7846 2.6305 3.8356 1.7902
Maximum atom distance is 4.3745Å 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 110.897 S2 C1 C6 110.897
C5 C1 C6 113.480
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H4 95.678 C1 C5 H7 111.103
C1 C5 H9 109.891 C1 C5 H10 111.456
C1 C6 H8 111.103 C1 C6 H11 111.456
C1 C6 H12 109.891 S2 C1 H3 100.650
H3 C1 C5 110.091 H3 C1 C6 110.091
H7 C5 H9 107.651 H7 C5 H10 108.218
H8 C6 H11 108.218 H8 C6 H12 107.651
H9 C5 H10 108.399 H11 C6 H12 108.399

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