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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

B3LYP/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.2137 -3.0131 0.0000   -1.8319 -2.6825 0.0000
C2 -1.3006 -1.4720 0.0000   -0.5020 -1.8991 0.0000
C3 1.2599 3.3208 0.0000   2.0622 2.8918 0.0000
S4 1.7411 1.4950 0.0000   0.2765 2.2781 0.0000
C5 0.0000 0.7323 0.0000   0.6091 0.4067 0.0000
C6 0.0939 -0.8022 0.0000   -0.7193 -0.3674 0.0000
H7 2.1907 3.8946 0.0000   2.0224 3.9845 0.0000
H8 -2.2125 -3.4690 0.0000   -1.6564 -3.7663 0.0000
H9 -0.6774 -3.3767 0.8872   -2.4321 -2.4384 0.8872
H10 -0.6774 -3.3767 -0.8872   -2.4321 -2.4384 -0.8872
H11 -1.8666 -1.1364 0.8825   0.0914 -2.1834 0.8825
H12 -1.8666 -1.1364 -0.8825   0.0914 -2.1834 -0.8825
H13 0.6820 3.5617 0.8973   2.5834 2.5450 0.8973
H14 0.6820 3.5617 -0.8973   2.5834 2.5450 -0.8973
H15 0.6579 -1.1360 -0.8832   -1.3101 -0.0836 -0.8832
H16 0.6579 -1.1360 0.8832   -1.3101 -0.0836 0.8832
H17 -0.5266 1.0922 -0.8924   1.2007 0.1685 -0.8924
H18 -0.5266 1.0922 0.8924   1.2007 0.1685 0.8924
Atom - Atom Distances (Å)
  C1 C2 C3 S4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5435 6.7998 5.3901 3.9372 2.5687 7.7010 1.0979 1.0986 1.0986 2.1742 2.1742 6.9013 6.9013 2.7940 2.7940 4.2570 4.2570
C2 1.5435 5.4339 4.2491 2.5595 1.5470 6.4023 2.1953 2.1916 2.1916 1.1008 1.1008 5.4841 5.4841 2.1746 2.1746 2.8233 2.8233
C3 6.7998 5.4339 1.8882 2.8788 4.2847 1.0934 7.6262 7.0283 7.0283 5.5155 5.5155 1.0942 1.0942 4.5832 4.5832 2.9925 2.9925
S4 5.3901 4.2491 1.8882 1.9008 2.8267 2.4414 6.3460 5.5108 5.5108 4.5517 4.5517 2.4897 2.4897 2.9791 2.9791 2.4700 2.4700
C5 3.9372 2.5595 2.8788 1.9008 1.5374 3.8469 4.7483 4.2579 4.2579 2.7848 2.7848 3.0456 3.0456 2.1688 2.1688 1.0969 1.0969
C6 2.5687 1.5470 4.2847 2.8267 1.5374 5.1435 3.5258 2.8302 2.8302 2.1758 2.1758 4.4939 4.4939 1.0998 1.0998 2.1841 2.1841
H7 7.7010 6.4023 1.0934 2.4414 3.8469 5.1435 8.5796 7.8666 7.8666 6.5231 6.5231 1.7867 1.7867 5.3325 5.3325 4.0042 4.0042
H8 1.0979 2.1953 7.6262 6.3460 4.7483 3.5258 8.5796 1.7754 1.7754 2.5178 2.5178 7.6560 7.6560 3.8029 3.8029 4.9439 4.9439
H9 1.0986 2.1916 7.0283 5.5108 4.2579 2.8302 7.8666 1.7754 1.7744 2.5363 3.0927 7.0703 7.2920 3.1525 2.6084 4.8125 4.4714
H10 1.0986 2.1916 7.0283 5.5108 4.2579 2.8302 7.8666 1.7754 1.7744 3.0927 2.5363 7.2920 7.0703 2.6084 3.1525 4.4714 4.8125
H11 2.1742 1.1008 5.5155 4.5517 2.7848 2.1758 6.5231 2.5178 2.5363 3.0927 1.7649 5.3449 5.6334 3.0807 2.5246 3.1484 2.6004
H12 2.1742 1.1008 5.5155 4.5517 2.7848 2.1758 6.5231 2.5178 3.0927 2.5363 1.7649 5.6334 5.3449 2.5246 3.0807 2.6004 3.1484
H13 6.9013 5.4841 1.0942 2.4897 3.0456 4.4939 1.7867 7.6560 7.0703 7.2920 5.3449 5.6334 1.7947 5.0239 4.6978 3.2807 2.7495
H14 6.9013 5.4841 1.0942 2.4897 3.0456 4.4939 1.7867 7.6560 7.2920 7.0703 5.6334 5.3449 1.7947 4.6978 5.0239 2.7495 3.2807
H15 2.7940 2.1746 4.5832 2.9791 2.1688 1.0998 5.3325 3.8029 3.1525 2.6084 3.0807 2.5246 5.0239 4.6978 1.7664 2.5235 3.0856
H16 2.7940 2.1746 4.5832 2.9791 2.1688 1.0998 5.3325 3.8029 2.6084 3.1525 2.5246 3.0807 4.6978 5.0239 1.7664 3.0856 2.5235
H17 4.2570 2.8233 2.9925 2.4700 1.0969 2.1841 4.0042 4.9439 4.8125 4.4714 3.1484 2.6004 3.2807 2.7495 2.5235 3.0856 1.7849
H18 4.2570 2.8233 2.9925 2.4700 1.0969 2.1841 4.0042 4.9439 4.4714 4.8125 2.6004 3.1484 2.7495 3.2807 3.0856 2.5235 1.7849
Maximum atom distance is 8.5796Å 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 112.430 C2 C6 C5 112.156
C3 S4 C5 98.891 S4 C5 C6 110.153
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 109.474 C1 C2 H12 109.474
C2 C1 H8 111.303 C2 C1 H9 110.969
C2 C1 H10 110.969 C2 C6 H15 109.321
C2 C6 H16 109.321 S4 C3 H7 106.885
S4 C3 H13 110.334 S4 C3 H14 110.334
S4 C5 H17 107.947 S4 C5 H18 107.947
C5 C6 H15 109.527 C5 C6 H16 109.527
C6 C2 H11 109.358 C6 C2 H12 109.358
C6 C5 H17 110.901 C6 C5 H18 110.901
H7 C3 H13 109.517 H7 C3 H14 109.517
H8 C1 H9 107.861 H8 C1 H10 107.861
H9 C1 H10 107.722 H11 C2 H12 106.575
H13 C3 H14 110.191 H15 C6 H16 106.843
H17 C5 H18 108.894

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