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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

BLYP/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.9334 -2.0749 0.0000   3.5817 0.2854 0.0000
C2 -2.2325 -0.7011 0.0000   2.2774 -0.5376 0.0000
C3 2.3415 2.1373 0.0000   -3.1047 -0.6414 0.0000
S4 1.8411 0.3674 0.0000   -1.7705 0.6246 0.0000
C5 0.0000 0.5645 0.0000   -0.2883 -0.4853 0.0000
C6 -0.6906 -0.8123 0.0000   1.0086 0.3456 0.0000
H7 3.4400 2.1557 0.0000   -4.0585 -0.0962 0.0000
H8 -4.0291 -1.9649 0.0000   4.4675 -0.3688 0.0000
H9 -2.6557 -2.6647 0.8891   3.6443 0.9343 0.8891
H10 -2.6557 -2.6647 -0.8891   3.6443 0.9343 -0.8891
H11 -2.5567 -0.1212 0.8829   2.2600 -1.2018 0.8829
H12 -2.5567 -0.1212 -0.8829   2.2600 -1.2018 -0.8829
H13 1.9757 2.6533 0.9000   -3.0539 -1.2718 0.9000
H14 1.9757 2.6533 -0.9000   -3.0539 -1.2718 -0.9000
H15 -0.3621 -1.3864 -0.8841   1.0195 1.0070 -0.8841
H16 -0.3621 -1.3864 0.8841   1.0195 1.0070 0.8841
H17 -0.2907 1.1442 -0.8918   -0.3346 -1.1322 -0.8918
H18 -0.2907 1.1442 0.8918   -0.3346 -1.1322 0.8918
Atom - Atom Distances (Å)
  C1 C2 C3 S4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5423 6.7503 5.3629 3.9460 2.5738 7.6497 1.1013 1.1025 1.1025 2.1768 2.1768 6.8750 6.8750 2.8048 2.8048 4.2593 4.2593
C2 1.5423 5.3831 4.2114 2.5663 1.5459 6.3512 2.1966 2.1967 2.1967 1.1050 1.1050 5.4563 5.4563 2.1794 2.1794 2.8233 2.8233
C3 6.7503 5.3831 1.8393 2.8207 4.2300 1.0986 7.5772 6.9873 6.9873 5.4656 5.4656 1.1001 1.1001 4.5285 4.5285 2.9513 2.9513
S4 5.3629 4.2114 1.8393 1.8516 2.7930 2.3989 6.3166 5.4960 5.4960 4.5121 4.5121 2.4604 2.4604 2.9515 2.9515 2.4379 2.4379
C5 3.9460 2.5663 2.8207 1.8516 1.5402 3.7902 4.7573 4.2745 4.2745 2.7905 2.7905 3.0128 3.0128 2.1723 2.1723 1.1027 1.1027
C6 2.5738 1.5459 4.2300 2.7930 1.5402 5.0863 3.5320 2.8432 2.8432 2.1771 2.1771 4.4642 4.4642 1.1042 1.1042 2.1870 2.1870
H7 7.6497 6.3512 1.0986 2.3989 3.7902 5.0863 8.5304 7.8221 7.8221 6.4749 6.4749 1.7893 1.7893 5.2711 5.2711 3.9669 3.9669
H8 1.1013 2.1966 7.5772 6.3166 4.7573 3.5320 8.5304 1.7794 1.7794 2.5193 2.5193 7.6287 7.6287 3.8162 3.8162 4.9435 4.9435
H9 1.1025 2.1967 6.9873 5.4960 4.2745 2.8432 7.8221 1.7794 1.7781 2.5454 3.1015 7.0521 7.2755 3.1684 2.6258 4.8242 4.4835
H10 1.1025 2.1967 6.9873 5.4960 4.2745 2.8432 7.8221 1.7794 1.7781 3.1015 2.5454 7.2755 7.0521 2.6258 3.1684 4.4835 4.8242
H11 2.1768 1.1050 5.4656 4.5121 2.7905 2.1771 6.4749 2.5193 2.5454 3.1015 1.7659 5.3143 5.6054 3.0886 2.5333 3.1442 2.5955
H12 2.1768 1.1050 5.4656 4.5121 2.7905 2.1771 6.4749 2.5193 3.1015 2.5454 1.7659 5.6054 5.3143 2.5333 3.0886 2.5955 3.1442
H13 6.8750 5.4563 1.1001 2.4604 3.0128 4.4642 1.7893 7.6287 7.0521 7.2755 5.3143 5.6054 1.8001 4.9968 4.6675 3.2596 2.7229
H14 6.8750 5.4563 1.1001 2.4604 3.0128 4.4642 1.7893 7.6287 7.2755 7.0521 5.6054 5.3143 1.8001 4.6675 4.9968 2.7229 3.2596
H15 2.8048 2.1794 4.5285 2.9515 2.1723 1.1042 5.2711 3.8162 3.1684 2.6258 3.0886 2.5333 4.9968 4.6675 1.7682 2.5317 3.0925
H16 2.8048 2.1794 4.5285 2.9515 2.1723 1.1042 5.2711 3.8162 2.6258 3.1684 2.5333 3.0886 4.6675 4.9968 1.7682 3.0925 2.5317
H17 4.2593 2.8233 2.9513 2.4379 1.1027 2.1870 3.9669 4.9435 4.8242 4.4835 3.1442 2.5955 3.2596 2.7229 2.5317 3.0925 1.7836
H18 4.2593 2.8233 2.9513 2.4379 1.1027 2.1870 3.9669 4.9435 4.4835 4.8242 2.5955 3.1442 2.7229 3.2596 3.0925 2.5317 1.7836
Maximum atom distance is 8.5304Å 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 112.907 C2 C6 C5 112.516
C3 S4 C5 99.677 S4 C5 C6 110.529
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 109.519 C1 C2 H12 109.519
C2 C1 H8 111.298 C2 C1 H9 111.230
C2 C1 H10 111.230 C2 C6 H15 109.518
C2 C6 H16 109.518 S4 C3 H7 106.749
S4 C3 H13 111.159 S4 C3 H14 111.159
S4 C5 H17 108.548 S4 C5 H18 108.548
C5 C6 H15 109.356 C5 C6 H16 109.356
C6 C2 H11 109.294 C6 C2 H12 109.294
C6 C5 H17 110.596 C6 C5 H18 110.596
H7 C3 H13 108.939 H7 C3 H14 108.939
H8 C1 H9 107.698 H8 C1 H10 107.698
H9 C1 H10 107.501 H11 C2 H12 106.078
H13 C3 H14 109.804 H15 C6 H16 106.390
H17 C5 H18 107.945

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