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Geometry for C5H12S (Butane, 1-(methylthio)-) 1A' CS

1910171554
InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3 INChIKey=WCXXISMIJBRDQK-UHFFFAOYSA-N

MP2/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -3.0333 -1.9416 0.0000   3.6011 0.0506 0.0000
C2 -2.2788 -0.5875 0.0000   2.2461 -0.7023 0.0000
C3 2.4459 2.0781 0.0000   -3.1739 -0.4762 0.0000
S4 1.8833 0.2567 0.0000   -1.7356 0.7748 0.0000
C5 0.0000 0.5643 0.0000   -0.2975 -0.4795 0.0000
C6 -0.7412 -0.7857 0.0000   1.0441 0.2768 0.0000
H7 3.5367 2.0633 0.0000   -4.0930 0.1114 0.0000
H8 -4.1175 -1.7854 0.0000   4.4400 -0.6538 0.0000
H9 -2.7666 -2.5247 0.8884   3.6819 0.6866 0.8884
H10 -2.7666 -2.5247 -0.8884   3.6819 0.6866 -0.8884
H11 -2.5655 -0.0052 0.8850   2.1827 -1.3483 0.8850
H12 -2.5655 -0.0052 -0.8850   2.1827 -1.3483 -0.8850
H13 2.0773 2.5752 0.8983   -3.1229 -1.0929 0.8983
H14 2.0773 2.5752 -0.8983   -3.1229 -1.0929 -0.8983
H15 -0.4497 -1.3628 -0.8863   1.1006 0.9209 -0.8863
H16 -0.4497 -1.3628 0.8863   1.1006 0.9209 0.8863
H17 -0.2492 1.1421 -0.8944   -0.3904 -1.1019 -0.8944
H18 -0.2492 1.1421 0.8944   -0.3904 -1.1019 0.8944
Atom - Atom Distances (Å)
  C1 C2 C3 S4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5501 6.7955 5.3856 3.9345 2.5670 7.6944 1.0954 1.0956 1.0956 2.1799 2.1799 6.8794 6.8794 2.7920 2.7920 4.2498 4.2498
C2 1.5501 5.4247 4.2468 2.5533 1.5503 6.3911 2.1945 2.1863 2.1863 1.0975 1.0975 5.4576 5.4576 2.1754 2.1754 2.8126 2.8126
C3 6.7955 5.4247 1.9062 2.8764 4.2847 1.0909 7.6160 7.0103 7.0103 5.4988 5.4988 1.0908 1.0908 4.5836 4.5836 2.9899 2.9899
S4 5.3856 4.2468 1.9062 1.9082 2.8240 2.4490 6.3387 5.4906 5.4906 4.5435 4.5435 2.4939 2.4939 2.9751 2.9751 2.4762 2.4762
C5 3.9345 2.5533 2.8764 1.9082 1.5401 3.8412 4.7407 4.2409 4.2409 2.7730 2.7730 3.0275 3.0275 2.1682 2.1682 1.0936 1.0936
C6 2.5670 1.5503 4.2847 2.8240 1.5401 5.1398 3.5211 2.8134 2.8134 2.1727 2.1727 4.4773 4.4773 1.0971 1.0971 2.1814 2.1814
H7 7.6944 6.3911 1.0909 2.4490 3.8412 5.1398 8.5673 7.8467 7.8467 6.5037 6.5037 1.7885 1.7885 5.3305 5.3305 3.9977 3.9977
H8 1.0954 2.1945 7.6160 6.3387 4.7407 3.5211 8.5673 1.7778 1.7778 2.5221 2.5221 7.6287 7.6287 3.7969 3.7969 4.9329 4.9329
H9 1.0956 2.1863 7.0103 5.4906 4.2409 2.8134 7.8467 1.7778 1.7769 2.5275 3.0877 7.0336 7.2570 3.1413 2.5919 4.7918 4.4478
H10 1.0956 2.1863 7.0103 5.4906 4.2409 2.8134 7.8467 1.7778 1.7769 3.0877 2.5275 7.2570 7.0336 2.5919 3.1413 4.4478 4.7918
H11 2.1799 1.0975 5.4988 4.5435 2.7730 2.1727 6.5037 2.5221 2.5275 3.0877 1.7701 5.3117 5.6030 3.0753 2.5139 3.1382 2.5849
H12 2.1799 1.0975 5.4988 4.5435 2.7730 2.1727 6.5037 2.5221 3.0877 2.5275 1.7701 5.6030 5.3117 2.5139 3.0753 2.5849 3.1382
H13 6.8794 5.4576 1.0908 2.4939 3.0275 4.4773 1.7885 7.6287 7.0336 7.2570 5.3117 5.6030 1.7966 5.0078 4.6790 3.2680 2.7324
H14 6.8794 5.4576 1.0908 2.4939 3.0275 4.4773 1.7885 7.6287 7.2570 7.0336 5.6030 5.3117 1.7966 4.6790 5.0078 2.7324 3.2680
H15 2.7920 2.1754 4.5836 2.9751 2.1682 1.0971 5.3305 3.7969 3.1413 2.5919 3.0753 2.5139 5.0078 4.6790 1.7726 2.5129 3.0799
H16 2.7920 2.1754 4.5836 2.9751 2.1682 1.0971 5.3305 3.7969 2.5919 3.1413 2.5139 3.0753 4.6790 5.0078 1.7726 3.0799 2.5129
H17 4.2498 2.8126 2.9899 2.4762 1.0936 2.1814 3.9977 4.9329 4.7918 4.4478 3.1382 2.5849 3.2680 2.7324 2.5129 3.0799 1.7888
H18 4.2498 2.8126 2.9899 2.4762 1.0936 2.1814 3.9977 4.9329 4.4478 4.7918 2.5849 3.1382 2.7324 3.2680 3.0799 2.5129 1.7888
Maximum atom distance is 8.5673Å between atoms H7 and H8.
picture of Butane, 1-(methylthio)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C6 111.778 C2 C6 C5 111.425
C3 S4 C5 97.891 S4 C5 C6 109.496
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 109.654 C1 C2 H12 109.654
C2 C1 H8 110.924 C2 C1 H9 110.269
C2 C1 H10 110.269 C2 C6 H15 109.319
C2 C6 H16 109.319 S4 C3 H7 106.392
S4 C3 H13 109.616 S4 C3 H14 109.616
S4 C5 H17 108.062 S4 C5 H18 108.062
C5 C6 H15 109.463 C5 C6 H16 109.463
C6 C2 H11 109.081 C6 C2 H12 109.081
C6 C5 H17 110.701 C6 C5 H18 110.701
H7 C3 H13 110.121 H7 C3 H14 110.121
H8 C1 H9 108.471 H8 C1 H10 108.471
H9 C1 H10 108.366 H11 C2 H12 107.491
H13 C3 H14 110.872 H15 C6 H16 107.777
H17 C5 H18 109.740

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