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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/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.9046 -2.0776 0.0000   -3.5615 -0.2616 0.0000
C2 -2.2149 -0.7084 0.0000   -2.2599 0.5483 0.0000
C3 2.3146 2.1367 0.0000   3.0886 0.6193 0.0000
S4 1.8279 0.3752 0.0000   1.7560 -0.6313 0.0000
C5 0.0000 0.5596 0.0000   0.2913 0.4777 0.0000
C6 -0.6822 -0.8110 0.0000   -1.0047 -0.3372 0.0000
H7 3.4067 2.1666 0.0000   4.0366 0.0763 0.0000
H8 -3.9950 -1.9742 0.0000   -4.4386 0.3943 0.0000
H9 -2.6251 -2.6618 0.8846   -3.6270 -0.9060 0.8846
H10 -2.6251 -2.6618 -0.8846   -3.6270 -0.9060 -0.8846
H11 -2.5406 -0.1348 0.8786   -2.2393 1.2076 0.8786
H12 -2.5406 -0.1348 -0.8786   -2.2393 1.2076 -0.8786
H13 1.9487 2.6493 0.8946   3.0431 1.2474 0.8946
H14 1.9487 2.6493 -0.8946   3.0431 1.2474 -0.8946
H15 -0.3543 -1.3802 -0.8798   -1.0210 -0.9939 -0.8798
H16 -0.3543 -1.3802 0.8798   -1.0210 -0.9939 0.8798
H17 -0.2965 1.1321 -0.8871   0.3362 1.1210 -0.8871
H18 -0.2965 1.1321 0.8871   0.3362 1.1210 0.8871
Atom - Atom Distances (Å)
  C1 C2 C3 S4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5330 6.7082 5.3303 3.9231 2.5579 7.6056 1.0953 1.0963 1.0963 2.1630 2.1630 6.8336 6.8336 2.7865 2.7865 4.2298 4.2298
C2 1.5330 5.3489 4.1855 2.5522 1.5361 6.3142 2.1842 2.1832 2.1832 1.0987 1.0987 5.4232 5.4232 2.1650 2.1650 2.8027 2.8027
C3 6.7082 5.3489 1.8275 2.8008 4.2035 1.0925 7.5306 6.9432 6.9432 5.4318 5.4318 1.0941 1.0941 4.5017 4.5017 2.9350 2.9350
S4 5.3303 4.1855 1.8275 1.8372 2.7763 2.3879 6.2789 5.4621 5.4621 4.4851 4.4851 2.4468 2.4468 2.9355 2.9355 2.4235 2.4235
C5 3.9231 2.5522 2.8008 1.8372 1.5310 3.7667 4.7307 4.2486 4.2486 2.7765 2.7765 2.9942 2.9942 2.1592 2.1592 1.0967 1.0967
C6 2.5579 1.5361 4.2035 2.7763 1.5310 5.0582 3.5110 2.8253 2.8253 2.1640 2.1640 4.4380 4.4380 1.0980 1.0980 2.1706 2.1706
H7 7.6056 6.3142 1.0925 2.3879 3.7667 5.0582 8.4812 7.7768 7.7768 6.4373 6.4373 1.7773 1.7773 5.2439 5.2439 3.9460 3.9460
H8 1.0953 2.1842 7.5306 6.2789 4.7307 3.5110 8.4812 1.7697 1.7697 2.5041 2.5041 7.5832 7.5832 3.7923 3.7923 4.9106 4.9106
H9 1.0963 2.1832 6.9432 5.4621 4.2486 2.8253 7.7768 1.7697 1.7692 2.5284 3.0825 7.0091 7.2314 3.1484 2.6075 4.7911 4.4515
H10 1.0963 2.1832 6.9432 5.4621 4.2486 2.8253 7.7768 1.7697 1.7692 3.0825 2.5284 7.2314 7.0091 2.6075 3.1484 4.4515 4.7911
H11 2.1630 1.0987 5.4318 4.4851 2.7765 2.1640 6.4373 2.5041 2.5284 3.0825 1.7572 5.2826 5.5723 3.0697 2.5161 3.1239 2.5770
H12 2.1630 1.0987 5.4318 4.4851 2.7765 2.1640 6.4373 2.5041 3.0825 2.5284 1.7572 5.5723 5.2826 2.5161 3.0697 2.5770 3.1239
H13 6.8336 5.4232 1.0941 2.4468 2.9942 4.4380 1.7773 7.5832 7.0091 7.2314 5.2826 5.5723 1.7892 4.9688 4.6412 3.2431 2.7098
H14 6.8336 5.4232 1.0941 2.4468 2.9942 4.4380 1.7773 7.5832 7.2314 7.0091 5.5723 5.2826 1.7892 4.6412 4.9688 2.7098 3.2431
H15 2.7865 2.1650 4.5017 2.9355 2.1592 1.0980 5.2439 3.7923 3.1484 2.6075 3.0697 2.5161 4.9688 4.6412 1.7597 2.5130 3.0720
H16 2.7865 2.1650 4.5017 2.9355 2.1592 1.0980 5.2439 3.7923 2.6075 3.1484 2.5161 3.0697 4.6412 4.9688 1.7597 3.0720 2.5130
H17 4.2298 2.8027 2.9350 2.4235 1.0967 2.1706 3.9460 4.9106 4.7911 4.4515 3.1239 2.5770 3.2431 2.7098 2.5130 3.0720 1.7743
H18 4.2298 2.8027 2.9350 2.4235 1.0967 2.1706 3.9460 4.9106 4.4515 4.7911 2.5770 3.1239 2.7098 3.2431 3.0720 2.5130 1.7743
Maximum atom distance is 8.4812Å 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 112.634
C3 S4 C5 99.684 S4 C5 C6 110.702
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 109.447 C1 C2 H12 109.447
C2 C1 H8 111.317 C2 C1 H9 111.176
C2 C1 H10 111.176 C2 C6 H15 109.428
C2 C6 H16 109.428 S4 C3 H7 107.015
S4 C3 H13 111.259 S4 C3 H14 111.259
S4 C5 H17 108.748 S4 C5 H18 108.748
C5 C6 H15 109.327 C5 C6 H16 109.327
C6 C2 H11 109.308 C6 C2 H12 109.308
C6 C5 H17 110.297 C6 C5 H18 110.297
H7 C3 H13 108.749 H7 C3 H14 108.749
H8 C1 H9 107.705 H8 C1 H10 107.705
H9 C1 H10 107.582 H11 C2 H12 106.204
H13 C3 H14 109.710 H15 C6 H16 106.511
H17 C5 H18 107.979

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