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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/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5769 0.0000   0.0000 -0.0000 0.5769
S2 -1.0010 -0.9865 0.0000   -0.6919 0.7234 -0.9865
H3 -0.7633 1.3635 0.0000   -0.5276 0.5516 1.3635
H4 0.0587 -1.8232 0.0000   0.0405 -0.0424 -1.8232
C5 0.8563 0.6998 1.2750   1.5133 0.2625 0.6998
C6 0.8563 0.6998 -1.2750   -0.3294 -1.5001 0.6998
H7 1.6195 -0.0870 1.2955   2.0556 -0.2748 -0.0870
H8 1.6195 -0.0870 -1.2955   0.1832 -2.0658 -0.0870
H9 1.3650 1.6719 1.2918   1.8770 -0.0934 1.6719
H10 0.2377 0.6078 2.1719   1.7338 1.3295 0.6078
H11 0.2377 0.6078 -2.1719   -1.4052 -1.6730 0.6078
H12 1.3650 1.6719 -1.2918   0.0100 -1.8793 1.6719
Atom - Atom Distances (Å)
  C1 S2 H3 H4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.8564 1.0960 2.4008 1.5408 1.5408 2.1776 2.1776 2.1751 2.1850 2.1850 2.1751
S2 1.8564 2.3620 1.3501 2.8141 2.8141 3.0585 3.0585 3.7860 2.9653 2.9653 3.7860
H3 1.0960 2.3620 3.2909 2.1655 2.1655 3.0757 3.0757 2.5087 2.5080 2.5080 2.5087
H4 2.4008 1.3501 3.2909 2.9372 2.9372 2.6699 2.6699 3.9485 3.2648 3.2648 3.9485
C5 1.5408 2.8141 2.1655 2.9372 2.5500 1.0963 2.7945 1.0973 1.0934 3.5031 2.7915
C6 1.5408 2.8141 2.1655 2.9372 2.5500 2.7945 1.0963 2.7915 3.5031 1.0934 1.0973
H7 2.1776 3.0585 3.0757 2.6699 1.0963 2.7945 2.5910 1.7772 1.7777 3.7967 3.1389
H8 2.1776 3.0585 3.0757 2.6699 2.7945 1.0963 2.5910 3.1389 3.7967 1.7777 1.7772
H9 2.1751 3.7860 2.5087 3.9485 1.0973 2.7915 1.7772 3.1389 1.7825 3.7948 2.5837
H10 2.1850 2.9653 2.5080 3.2648 1.0934 3.5031 1.7777 3.7967 1.7825 4.3437 3.7948
H11 2.1850 2.9653 2.5080 3.2648 3.5031 1.0934 3.7967 1.7777 3.7948 4.3437 1.7825
H12 2.1751 3.7860 2.5087 3.9485 2.7915 1.0973 3.1389 1.7772 2.5837 3.7948 1.7825
Maximum atom distance is 4.3437Å 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 111.521 S2 C1 C6 111.521
C5 C1 C6 111.684
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H4 95.663 C1 C5 H7 110.190
C1 C5 H9 109.937 C1 C5 H10 110.951
C1 C6 H8 110.190 C1 C6 H11 110.951
C1 C6 H12 109.937 S2 C1 H3 103.231
H3 C1 C5 109.258 H3 C1 C6 109.258
H7 C5 H9 108.233 H7 C5 H10 108.551
H8 C6 H11 108.551 H8 C6 H12 108.233
H9 C5 H10 108.917 H11 C6 H12 108.917

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