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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

B3PW91/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -3.0245 -1.9102 0.0000   3.5767 0.0592 0.0000
C2 -2.2700 -0.5686 0.0000   2.2347 -0.6945 0.0000
C3 2.4558 2.0386 0.0000   -3.1577 -0.4646 0.0000
S4 1.8671 0.2449 0.0000   -1.7222 0.7616 0.0000
C5 0.0000 0.5655 0.0000   -0.2940 -0.4830 0.0000
C6 -0.7421 -0.7733 0.0000   1.0359 0.2747 0.0000
H7 3.5472 2.0037 0.0000   -4.0718 0.1327 0.0000
H8 -4.1093 -1.7516 0.0000   4.4209 -0.6403 0.0000
H9 -2.7636 -2.4986 0.8884   3.6598 0.6975 0.8884
H10 -2.7636 -2.4986 -0.8884   3.6598 0.6975 -0.8884
H11 -2.5560 0.0163 0.8852   2.1749 -1.3428 0.8852
H12 -2.5560 0.0163 -0.8852   2.1749 -1.3428 -0.8852
H13 2.0997 2.5461 0.8997   -3.1174 -1.0832 0.8997
H14 2.0997 2.5461 -0.8997   -3.1174 -1.0832 -0.8997
H15 -0.4506 -1.3521 -0.8865   1.0879 0.9207 -0.8865
H16 -0.4506 -1.3521 0.8865   1.0879 0.9207 0.8865
H17 -0.2432 1.1473 -0.8952   -0.3888 -1.1065 -0.8952
H18 -0.2432 1.1473 0.8952   -0.3888 -1.1065 0.8952
Atom - Atom Distances (Å)
  C1 C2 C3 S4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5392 6.7547 5.3453 3.9085 2.5499 7.6489 1.0963 1.0971 1.0971 2.1712 2.1712 6.8502 6.8502 2.7789 2.7789 4.2291 4.2291
C2 1.5392 5.3973 4.2163 2.5375 1.5415 6.3605 2.1869 2.1812 2.1812 1.0989 1.0989 5.4411 5.4411 2.1702 2.1702 2.8025 2.8025
C3 6.7547 5.3973 1.8879 2.8638 4.2583 1.0920 7.5807 6.9726 6.9726 5.4765 5.4765 1.0926 1.0926 4.5530 4.5530 2.9799 2.9799
S4 5.3453 4.2163 1.8879 1.8944 2.8008 2.4323 6.3011 5.4552 5.4552 4.5166 4.5166 2.4817 2.4817 2.9509 2.9509 2.4636 2.4636
C5 3.9085 2.5375 2.8638 1.8944 1.5307 3.8277 4.7176 4.2208 4.2208 2.7602 2.7602 3.0234 3.0234 2.1601 2.1601 1.0950 1.0950
C6 2.5499 1.5415 4.2583 2.8008 1.5307 5.1098 3.5065 2.8022 2.8022 2.1674 2.1674 4.4613 4.4613 1.0981 1.0981 2.1769 2.1769
H7 7.6489 6.3605 1.0920 2.4323 3.8277 5.1098 8.5279 7.8029 7.8029 6.4794 6.4794 1.7885 1.7885 5.2943 5.2943 3.9877 3.9877
H8 1.0963 2.1869 7.5807 6.3011 4.7176 3.5065 8.5279 1.7771 1.7771 2.5143 2.5143 7.6047 7.6047 3.7857 3.7857 4.9145 4.9145
H9 1.0971 2.1812 6.9726 5.4552 4.2208 2.8022 7.8029 1.7771 1.7767 2.5234 3.0844 7.0072 7.2317 3.1328 2.5815 4.7777 4.4323
H10 1.0971 2.1812 6.9726 5.4552 4.2208 2.8022 7.8029 1.7771 1.7767 3.0844 2.5234 7.2317 7.0072 2.5815 3.1328 4.4323 4.7777
H11 2.1712 1.0989 5.4765 4.5166 2.7602 2.1674 6.4794 2.5143 2.5234 3.0844 1.7705 5.2987 5.5912 3.0731 2.5110 3.1302 2.5746
H12 2.1712 1.0989 5.4765 4.5166 2.7602 2.1674 6.4794 2.5143 3.0844 2.5234 1.7705 5.5912 5.2987 2.5110 3.0731 2.5746 3.1302
H13 6.8502 5.4411 1.0926 2.4817 3.0234 4.4613 1.7885 7.6047 7.0072 7.2317 5.2987 5.5912 1.7994 4.9890 4.6583 3.2661 2.7287
H14 6.8502 5.4411 1.0926 2.4817 3.0234 4.4613 1.7885 7.6047 7.2317 7.0072 5.5912 5.2987 1.7994 4.6583 4.9890 2.7287 3.2661
H15 2.7789 2.1702 4.5530 2.9509 2.1601 1.0981 5.2943 3.7857 3.1328 2.5815 3.0731 2.5110 4.9890 4.6583 1.7730 2.5080 3.0765
H16 2.7789 2.1702 4.5530 2.9509 2.1601 1.0981 5.2943 3.7857 2.5815 3.1328 2.5110 3.0731 4.6583 4.9890 1.7730 3.0765 2.5080
H17 4.2291 2.8025 2.9799 2.4636 1.0950 2.1769 3.9877 4.9145 4.7777 4.4323 3.1302 2.5746 3.2661 2.7287 2.5080 3.0765 1.7904
H18 4.2291 2.8025 2.9799 2.4636 1.0950 2.1769 3.9877 4.9145 4.4323 4.7777 2.5746 3.1302 2.7287 3.2661 3.0765 2.5080 1.7904
Maximum atom distance is 8.5279Å 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 111.727 C2 C6 C5 111.370
C3 S4 C5 98.425 S4 C5 C6 109.257
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 109.652 C1 C2 H12 109.652
C2 C1 H8 111.042 C2 C1 H9 110.543
C2 C1 H10 110.543 C2 C6 H15 109.454
C2 C6 H16 109.454 S4 C3 H7 106.334
S4 C3 H13 109.858 S4 C3 H14 109.858
S4 C5 H17 107.986 S4 C5 H18 107.986
C5 C6 H15 109.410 C5 C6 H16 109.410
C6 C2 H11 109.188 C6 C2 H12 109.188
C6 C5 H17 110.922 C6 C5 H18 110.922
H7 C3 H13 109.912 H7 C3 H14 109.912
H8 C1 H9 108.235 H8 C1 H10 108.235
H9 C1 H10 108.145 H11 C2 H12 107.329
H13 C3 H14 110.866 H15 C6 H16 107.666
H17 C5 H18 109.672

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