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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

B2PLYP/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4544 0.3464 0.0000   0.3661 0.0000 -0.4386
S2 0.0688 -1.3091 0.0000   -1.3109 0.0000 0.0109
H3 -1.4937 0.3593 0.0000   0.4249 0.0000 -1.4764
H4 1.1807 -1.2672 0.0000   -1.3181 0.0000 1.1237
C5 0.0688 1.0444 1.2406   1.0403 1.2406 0.1148
C6 0.0688 1.0444 -1.2406   1.0403 -1.2406 0.1148
H7 1.1147 1.0205 1.2391   0.9703 1.2391 1.1586
H8 1.1147 1.0205 -1.2391   0.9703 -1.2391 1.1586
H9 -0.2612 2.0447 1.2508   2.0543 1.2508 -0.1707
H10 -0.2968 0.5565 2.1060   0.5691 2.1060 -0.2719
H11 -0.2968 0.5565 -2.1060   0.5691 -2.1060 -0.2719
H12 -0.2612 2.0447 -1.2508   2.0543 -1.2508 -0.1707
Atom - Atom Distances (Å)
  C1 S2 H3 H4 C5 C6 H7 H8 H9 H10 H11 H12
C1 1.7362 1.0395 2.2972 1.5166 1.5166 2.1099 2.1099 2.1181 2.1224 2.1224 2.1181
S2 1.7362 2.2858 1.1128 2.6605 2.6605 2.8384 2.8384 3.5947 2.8372 2.8372 3.5947
H3 1.0395 2.2858 3.1302 2.1095 2.1095 2.9625 2.9625 2.4340 2.4305 2.4305 2.4340
H4 2.2972 1.1128 3.1302 2.8494 2.8494 2.6026 2.6026 3.8226 3.1535 3.1535 3.8226
C5 1.5166 2.6605 2.1095 2.8494 2.4813 1.0462 2.6914 1.0534 1.0586 3.4018 2.7050
C6 1.5166 2.6605 2.1095 2.8494 2.4813 2.6914 1.0462 2.7050 3.4018 1.0586 1.0534
H7 2.1099 2.8384 2.9625 2.6026 1.0462 2.6914 2.4782 1.7153 1.7202 3.6603 3.0235
H8 2.1099 2.8384 2.9625 2.6026 2.6914 1.0462 2.4782 3.0235 3.6603 1.7202 1.7153
H9 2.1181 3.5947 2.4340 3.8226 1.0534 2.7050 1.7153 3.0235 1.7168 3.6722 2.5017
H10 2.1224 2.8372 2.4305 3.1535 1.0586 3.4018 1.7202 3.6603 1.7168 4.2121 3.6722
H11 2.1224 2.8372 2.4305 3.1535 3.4018 1.0586 3.6603 1.7202 3.6722 4.2121 1.7168
H12 2.1181 3.5947 2.4340 3.8226 2.7050 1.0534 3.0235 1.7153 2.5017 3.6722 1.7168
Maximum atom distance is 4.2121Å 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 109.567 S2 C1 C6 109.567
C5 C1 C6 109.779
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 S2 H4 105.377 C1 C5 H7 109.461
C1 C5 H9 109.690 C1 C5 H10 109.728
C1 C6 H8 109.461 C1 C6 H11 109.728
C1 C6 H12 109.690 S2 C1 H3 108.249
H3 C1 C5 109.827 H3 C1 C6 109.827
H7 C5 H9 109.560 H7 C5 H10 109.627
H8 C6 H11 109.627 H8 C6 H12 109.560
H9 C5 H10 108.760 H11 C6 H12 108.760

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