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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

MP2/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5731 0.0000   0.0000 0.0000 0.5731
S2 -0.9897 -0.9853 0.0000   0.6836 -0.7157 -0.9853
H3 -0.7794 1.3550 0.0000   0.5383 -0.5636 1.3550
H4 0.0766 -1.8193 0.0000   -0.0529 0.0554 -1.8193
C5 0.8453 0.7003 1.2692   0.3340 1.4879 0.7003
C6 0.8453 0.7003 -1.2692   -1.5017 -0.2653 0.7003
H7 1.6029 -0.1004 1.3050   -0.1634 2.0605 -0.1004
H8 1.6029 -0.1004 -1.3050   -2.0509 0.2578 -0.1004
H9 1.3719 1.6698 1.2822   -0.0203 1.8777 1.6698
H10 0.2226 0.6236 2.1722   1.4171 1.6613 0.6236
H11 0.2226 0.6236 -2.1722   -1.7246 -1.3393 0.6236
H12 1.3719 1.6698 -1.2822   -1.8747 0.1065 1.6698
Atom - Atom Distances (Å)
  C1 S2 H3 H4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.8461 1.1040 2.3936 1.5303 1.5303 2.1740 2.1740 2.1746 2.1842 2.1842 2.1746
S2 1.8461 2.3497 1.3538 2.7963 2.7963 3.0345 3.0345 3.7776 2.9625 2.9625 3.7776
H3 1.1040 2.3497 3.2877 2.1631 2.1631 3.0817 3.0817 2.5241 2.5015 2.5015 2.5241
H4 2.3936 1.3538 3.2877 2.9241 2.9241 2.6434 2.6434 3.9365 3.2723 3.2723 3.9365
C5 1.5303 2.7963 2.1631 2.9241 2.5385 1.1029 2.8003 1.1033 1.0996 3.4982 2.7797
C6 1.5303 2.7963 2.1631 2.9241 2.5385 2.8003 1.1029 2.7797 3.4982 1.0996 1.1033
H7 2.1740 3.0345 3.0817 2.6434 1.1029 2.8003 2.6101 1.7853 1.7837 3.8106 3.1433
H8 2.1740 3.0345 3.0817 2.6434 2.8003 1.1029 2.6101 3.1433 3.8106 1.7837 1.7853
H9 2.1746 3.7776 2.5241 3.9365 1.1033 2.7797 1.7853 3.1433 1.7910 3.7879 2.5644
H10 2.1842 2.9625 2.5015 3.2723 1.0996 3.4982 1.7837 3.8106 1.7910 4.3444 3.7879
H11 2.1842 2.9625 2.5015 3.2723 3.4982 1.0996 3.8106 1.7837 3.7879 4.3444 1.7910
H12 2.1746 3.7776 2.5241 3.9365 2.7797 1.1033 3.1433 1.7853 2.5644 3.7879 1.7910
Maximum atom distance is 4.3444Å 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 111.491 S2 C1 C6 111.491
C5 C1 C6 112.079
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H4 95.612 C1 C5 H7 110.244
C1 C5 H9 110.270 C1 C5 H10 111.253
C1 C6 H8 110.244 C1 C6 H11 111.253
C1 C6 H12 110.270 S2 C1 H3 102.673
H3 C1 C5 109.334 H3 C1 C6 109.334
H7 C5 H9 108.041 H7 C5 H10 108.163
H8 C6 H11 108.163 H8 C6 H12 108.041
H9 C5 H10 108.781 H11 C6 H12 108.781

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