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Geometry for CH2(SH)CH(CH3)CH3 (1-Propanethiol, 2-methyl-) 1A C1

1910171554
InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3 INChIKey=BDFAOUQQXJIZDG-UHFFFAOYSA-N

HF/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0357 1.4503 0.1642   -1.0529 1.4386 -0.1588
H2 0.1554 2.0537 -0.0515   -0.1771 2.0520 0.0472
H3 1.2067 1.4818 1.2427   -1.2340 1.4651 -1.2357
H4 1.8900 1.9209 -0.3240   -1.9077 1.9013 0.3359
S5 -1.9145 0.0666 -0.1301   1.9148 0.0877 0.1125
H6 -2.7205 -0.8350 0.4430   2.7252 -0.8068 -0.4654
C7 2.1545 -0.7980 -0.0665   -2.1450 -0.8210 0.0883
H8 2.0696 -1.8139 -0.4547   -2.0456 -1.8349 0.4786
H9 3.0077 -0.3247 -0.5534   -2.9989 -0.3556 0.5818
H10 2.3741 -0.8623 1.0017   -2.3736 -0.8908 -0.9775
C11 -0.3130 -0.7062 0.3415   0.3175 -0.7037 -0.3424
H12 -0.3405 -1.7449 0.0228   0.3592 -1.7412 -0.0211
H13 -0.2146 -0.6762 1.4252   0.2089 -0.6780 -1.4252
C14 0.8744 0.0059 -0.3182   -0.8714 -0.0026 0.3261
H15 0.6947 0.0219 -1.3959   -0.6822 0.0184 1.4021
Atom - Atom Distances (Å)
  C1 H2 H3 H4 S5 H6 C7 H8 H9 H10 C11 H12 H13 C14 H15
C1 1.0889 1.0924 1.0906 3.2719 4.4056 2.5218 3.4796 2.7485 2.8001 2.5497 3.4819 2.7705 1.5313 2.1426
H2 1.0889 1.7627 1.7609 2.8703 4.1060 3.4826 4.3342 3.7476 3.8124 2.8268 3.8315 3.1257 2.1866 2.4953
H3 1.0924 1.7627 1.7647 3.6918 4.6293 2.7946 3.8062 3.1198 2.6297 2.8123 3.7807 2.5905 2.1737 3.0587
H4 1.0906 1.7609 1.7647 4.2367 5.4258 2.7438 3.7414 2.5188 3.1205 3.4925 4.3050 3.7728 2.1676 2.4867
S5 3.2719 2.8703 3.6918 4.2367 1.3382 4.1603 4.4176 4.9559 4.5316 1.8397 2.4047 2.4209 2.7958 2.9003
H6 4.4056 4.1060 4.6293 5.4258 1.3382 4.9016 4.9708 5.8366 5.1252 2.4130 2.5824 2.6962 3.7695 3.9723
C7 2.5218 3.4826 2.7946 2.7438 4.1603 4.9016 1.0909 1.0905 1.0924 2.5027 2.6701 2.8022 1.5324 2.1379
H8 3.4796 4.3342 3.8062 3.7414 4.4176 4.9708 1.0909 1.7629 1.7661 2.7455 2.4579 3.1695 2.1816 2.4793
H9 2.7485 3.7476 3.1198 2.5188 4.9559 5.8366 1.0905 1.7629 1.7632 3.4603 3.6824 3.7976 2.1716 2.4860
H10 2.8001 3.8124 2.6297 3.1205 4.5316 5.1252 1.0924 1.7661 1.7632 2.7714 3.0176 2.6297 2.1783 3.0578
C11 2.5497 2.8268 2.8123 3.4925 1.8397 2.4130 2.5027 2.7455 3.4603 2.7714 1.0869 1.0886 1.5337 2.1364
H12 3.4819 3.8315 3.7807 4.3050 2.4047 2.5824 2.6701 2.4579 3.6824 3.0176 1.0869 1.7677 2.1582 2.4912
H13 2.7705 3.1257 2.5905 3.7728 2.4209 2.6962 2.8022 3.1695 3.7976 2.6297 1.0886 1.7677 2.1658 3.0451
C14 1.5313 2.1866 2.1737 2.1676 2.7958 3.7695 1.5324 2.1816 2.1716 2.1783 1.5337 2.1582 2.1658 1.0927
H15 2.1426 2.4953 3.0587 2.4867 2.9003 3.9723 2.1379 2.4793 2.4860 3.0578 2.1364 2.4912 3.0451 1.0927
Maximum atom distance is 5.8366Å between atoms H6 and H9.
picture of 1-Propanethiol, 2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C14 C7 110.796 C1 C14 C11 112.585
S5 C11 C14 111.631 C7 C14 C11 109.420
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C14 H15 108.314 H2 C1 H3 107.826
H2 C1 H4 107.792 H2 C1 C14 112.027
H3 C1 H4 107.872 H3 C1 C14 110.774
H4 C1 C14 110.395 S5 C11 H12 107.716
S5 C11 H13 108.807 H6 S5 C11 97.556
C7 C14 H15 107.881 H8 C7 H9 107.829
H8 C7 H10 107.986 H8 C7 C14 111.417
H9 C7 H10 107.751 H9 C7 C14 110.644
H10 C7 C14 111.065 C11 C14 H15 107.682
H12 C11 H13 108.694 H12 C11 C14 109.706
H13 C11 C14 110.208

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