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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/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.9060 -2.0706 0.0000   3.5340 0.4928 0.0000
C2 -2.2149 -0.7039 0.0000   2.2894 -0.3997 0.0000
C3 2.3179 2.1309 0.0000   -3.0404 -0.8181 0.0000
S4 1.8271 0.3710 0.0000   -1.7917 0.5156 0.0000
C5 0.0000 0.5600 0.0000   -0.2589 -0.4966 0.0000
C6 -0.6834 -0.8094 0.0000   0.9801 0.4018 0.0000
H7 3.4096 2.1582 0.0000   -4.0211 -0.3377 0.0000
H8 -3.9957 -1.9663 0.0000   4.4521 -0.1034 0.0000
H9 -2.6275 -2.6554 0.8838   3.5574 1.1402 0.8838
H10 -2.6275 -2.6554 -0.8838   3.5574 1.1402 -0.8838
H11 -2.5393 -0.1289 0.8777   2.3113 -1.0595 0.8777
H12 -2.5393 -0.1289 -0.8777   2.3113 -1.0595 -0.8777
H13 1.9532 2.6445 0.8939   -2.9544 -1.4421 0.8939
H14 1.9532 2.6445 -0.8939   -2.9544 -1.4421 -0.8939
H15 -0.3557 -1.3791 -0.8790   0.9529 1.0585 -0.8790
H16 -0.3557 -1.3791 0.8790   0.9529 1.0585 0.8790
H17 -0.2955 1.1338 -0.8862   -0.2621 -1.1420 -0.8862
H18 -0.2955 1.1338 0.8862   -0.2621 -1.1420 0.8862
Atom - Atom Distances (Å)
  C1 C2 C3 S4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5315 6.7039 5.3258 3.9198 2.5555 7.6007 1.0947 1.0957 1.0957 2.1622 2.1622 6.8295 6.8295 2.7848 2.7848 4.2271 4.2271
C2 1.5315 5.3462 4.1825 2.5501 1.5351 6.3108 2.1828 2.1817 2.1817 1.0983 1.0983 5.4206 5.4206 2.1646 2.1646 2.8012 2.8012
C3 6.7039 5.3462 1.8270 2.8001 4.2015 1.0921 7.5264 6.9388 6.9388 5.4286 5.4286 1.0936 1.0936 4.4989 4.4989 2.9341 2.9341
S4 5.3258 4.1825 1.8270 1.8369 2.7742 2.3871 6.2744 5.4575 5.4575 4.4818 4.4818 2.4461 2.4461 2.9326 2.9326 2.4234 2.4234
C5 3.9198 2.5501 2.8001 1.8369 1.5304 3.7656 4.7273 4.2454 4.2454 2.7737 2.7737 2.9932 2.9932 2.1585 2.1585 1.0963 1.0963
C6 2.5555 1.5351 4.2015 2.7742 1.5304 5.0556 3.5085 2.8228 2.8228 2.1629 2.1629 4.4362 4.4362 1.0976 1.0976 2.1707 2.1707
H7 7.6007 6.3108 1.0921 2.3871 3.7656 5.0556 8.4764 7.7716 7.7716 6.4336 6.4336 1.7767 1.7767 5.2405 5.2405 3.9449 3.9449
H8 1.0947 2.1828 7.5264 6.2744 4.7273 3.5085 8.4764 1.7686 1.7686 2.5034 2.5034 7.5793 7.5793 3.7904 3.7904 4.9079 4.9079
H9 1.0957 2.1817 6.9388 5.4575 4.2454 2.8228 7.7716 1.7686 1.7676 2.5281 3.0812 7.0051 7.2271 3.1460 2.6058 4.7885 4.4494
H10 1.0957 2.1817 6.9388 5.4575 4.2454 2.8228 7.7716 1.7686 1.7676 3.0812 2.5281 7.2271 7.0051 2.6058 3.1460 4.4494 4.7885
H11 2.1622 1.0983 5.4286 4.4818 2.7737 2.1629 6.4336 2.5034 2.5281 3.0812 1.7554 5.2796 5.5689 3.0688 2.5163 3.1210 2.5748
H12 2.1622 1.0983 5.4286 4.4818 2.7737 2.1629 6.4336 2.5034 3.0812 2.5281 1.7554 5.5689 5.2796 2.5163 3.0688 2.5748 3.1210
H13 6.8295 5.4206 1.0936 2.4461 2.9932 4.4362 1.7767 7.5793 7.0051 7.2271 5.2796 5.5689 1.7878 4.9662 4.6390 3.2415 2.7090
H14 6.8295 5.4206 1.0936 2.4461 2.9932 4.4362 1.7767 7.5793 7.2271 7.0051 5.5689 5.2796 1.7878 4.6390 4.9662 2.7090 3.2415
H15 2.7848 2.1646 4.4989 2.9326 2.1585 1.0976 5.2405 3.7904 3.1460 2.6058 3.0688 2.5163 4.9662 4.6390 1.7580 2.5137 3.0716
H16 2.7848 2.1646 4.4989 2.9326 2.1585 1.0976 5.2405 3.7904 2.6058 3.1460 2.5163 3.0688 4.6390 4.9662 1.7580 3.0716 2.5137
H17 4.2271 2.8012 2.9341 2.4234 1.0963 2.1707 3.9449 4.9079 4.7885 4.4494 3.1210 2.5748 3.2415 2.7090 2.5137 3.0716 1.7724
H18 4.2271 2.8012 2.9341 2.4234 1.0963 2.1707 3.9449 4.9079 4.4494 4.7885 2.5748 3.1210 2.7090 3.2415 3.0716 2.5137 1.7724
Maximum atom distance is 8.4764Å 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 112.883 C2 C6 C5 112.581
C3 S4 C5 99.678 S4 C5 C6 110.617
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 109.505 C1 C2 H12 109.505
C2 C1 H8 111.352 C2 C1 H9 111.197
C2 C1 H10 111.197 C2 C6 H15 109.485
C2 C6 H16 109.485 S4 C3 H7 107.016
S4 C3 H13 111.272 S4 C3 H14 111.272
S4 C5 H17 108.781 S4 C5 H18 108.781
C5 C6 H15 109.337 C5 C6 H16 109.337
C6 C2 H11 109.311 C6 C2 H12 109.311
C6 C5 H17 110.365 C6 C5 H18 110.365
H7 C3 H13 108.763 H7 C3 H14 108.763
H8 C1 H9 107.693 H8 C1 H10 107.693
H9 C1 H10 107.523 H11 C2 H12 106.098
H13 C3 H14 109.657 H15 C6 H16 106.428
H17 C5 H18 107.861

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