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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

MP2/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.8397 -2.1013 0.0000   3.5240 0.2457 0.0000
C2 -2.1765 -0.7274 0.0000   2.2263 -0.5564 0.0000
C3 2.2303 2.1508 0.0000   -3.0368 -0.6150 0.0000
S4 1.8073 0.3946 0.0000   -1.7362 0.6387 0.0000
C5 0.0000 0.5578 0.0000   -0.2998 -0.4703 0.0000
C6 -0.6534 -0.8172 0.0000   0.9902 0.3379 0.0000
H7 3.3164 2.2179 0.0000   -3.9887 -0.0877 0.0000
H8 -3.9267 -2.0145 0.0000   4.3941 -0.4118 0.0000
H9 -2.5470 -2.6727 0.8821   3.5843 0.8848 0.8821
H10 -2.5470 -2.6727 -0.8821   3.5843 0.8848 -0.8821
H11 -2.5031 -0.1629 0.8780   2.1983 -1.2080 0.8780
H12 -2.5031 -0.1629 -0.8780   2.1983 -1.2080 -0.8780
H13 1.8501 2.6502 0.8906   -2.9846 -1.2404 0.8906
H14 1.8501 2.6502 -0.8906   -2.9846 -1.2404 -0.8906
H15 -0.3231 -1.3766 -0.8798   1.0124 0.9871 -0.8798
H16 -0.3231 -1.3766 0.8798   1.0124 0.9871 0.8798
H17 -0.3128 1.1156 -0.8865   -0.3359 -1.1089 -0.8865
H18 -0.3128 1.1156 0.8865   -0.3359 -1.1089 0.8865
Atom - Atom Distances (Å)
  C1 C2 C3 S4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5256 6.6170 5.2748 3.8903 2.5355 7.5202 1.0905 1.0910 1.0910 2.1544 2.1544 6.7353 6.7353 2.7627 2.7627 4.1856 4.1856
C2 1.5256 5.2634 4.1388 2.5276 1.5257 6.2327 2.1725 2.1678 2.1678 1.0937 1.0937 5.3306 5.3306 2.1518 2.1518 2.7670 2.7670
C3 6.6170 5.2634 1.8065 2.7408 4.1382 1.0882 7.4336 6.8459 6.8459 5.3413 5.3413 1.0895 1.0895 4.4426 4.4426 2.8853 2.8853
S4 5.2748 4.1388 1.8065 1.8147 2.7429 2.3668 6.2196 5.3987 5.3987 4.4341 4.4341 2.4255 2.4255 2.9068 2.9068 2.4085 2.4085
C5 3.8903 2.5276 2.7408 1.8147 1.5223 3.7088 4.6942 4.2072 4.2072 2.7488 2.7488 2.9316 2.9316 2.1494 2.1494 1.0932 1.0932
C6 2.5355 1.5257 4.1382 2.7429 1.5223 4.9971 3.4854 2.7940 2.7940 2.1495 2.1495 4.3685 4.3685 1.0936 1.0936 2.1535 2.1535
H7 7.5202 6.2327 1.0882 2.3668 3.7088 4.9971 8.3891 7.6860 7.6860 6.3487 6.3487 1.7692 1.7692 5.1904 5.1904 3.8952 3.8952
H8 1.0905 2.1725 7.4336 6.2196 4.6942 3.4854 8.3891 1.7649 1.7649 2.4952 2.4952 7.4783 7.4783 3.7639 3.7639 4.8625 4.8625
H9 1.0910 2.1678 6.8459 5.3987 4.2072 2.7940 7.6860 1.7649 1.7642 2.5102 3.0658 6.9042 7.1281 3.1193 2.5740 4.7404 4.3981
H10 1.0910 2.1678 6.8459 5.3987 4.2072 2.7940 7.6860 1.7649 1.7642 3.0658 2.5102 7.1281 6.9042 2.5740 3.1193 4.3981 4.7404
H11 2.1544 1.0937 5.3413 4.4341 2.7488 2.1495 6.3487 2.4952 2.5102 3.0658 1.7560 5.1831 5.4765 3.0521 2.4951 3.0896 2.5362
H12 2.1544 1.0937 5.3413 4.4341 2.7488 2.1495 6.3487 2.4952 3.0658 2.5102 1.7560 5.4765 5.1831 2.4951 3.0521 2.5362 3.0896
H13 6.7353 5.3306 1.0895 2.4255 2.9316 4.3685 1.7692 7.4783 6.9042 7.1281 5.1831 5.4765 1.7812 4.9063 4.5758 3.1924 2.6520
H14 6.7353 5.3306 1.0895 2.4255 2.9316 4.3685 1.7692 7.4783 7.1281 6.9042 5.4765 5.1831 1.7812 4.5758 4.9063 2.6520 3.1924
H15 2.7627 2.1518 4.4426 2.9068 2.1494 1.0936 5.1904 3.7639 3.1193 2.5740 3.0521 2.4951 4.9063 4.5758 1.7596 2.4922 3.0547
H16 2.7627 2.1518 4.4426 2.9068 2.1494 1.0936 5.1904 3.7639 2.5740 3.1193 2.4951 3.0521 4.5758 4.9063 1.7596 3.0547 2.4922
H17 4.1856 2.7670 2.8853 2.4085 1.0932 2.1535 3.8952 4.8625 4.7404 4.3981 3.0896 2.5362 3.1924 2.6520 2.4922 3.0547 1.7731
H18 4.1856 2.7670 2.8853 2.4085 1.0932 2.1535 3.8952 4.8625 4.3981 4.7404 2.5362 3.0896 2.6520 3.1924 3.0547 2.4922 1.7731
Maximum atom distance is 8.3891Å 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 112.393 C2 C6 C5 112.045
C3 S4 C5 98.380 S4 C5 C6 110.259
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 109.573 C1 C2 H12 109.573
C2 C1 H8 111.204 C2 C1 H9 110.796
C2 C1 H10 110.796 C2 C6 H15 109.365
C2 C6 H16 109.365 S4 C3 H7 107.072
S4 C3 H13 111.341 S4 C3 H14 111.341
S4 C5 H17 109.321 S4 C5 H18 109.321
C5 C6 H15 109.411 C5 C6 H16 109.411
C6 C2 H11 109.176 C6 C2 H12 109.176
C6 C5 H17 109.763 C6 C5 H18 109.763
H7 C3 H13 108.663 H7 C3 H14 108.663
H8 C1 H9 108.005 H8 C1 H10 108.005
H9 C1 H10 107.903 H11 C2 H12 106.790
H13 C3 H14 109.656 H15 C6 H16 107.119
H17 C5 H18 108.383

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