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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

HSEh1PBE/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3080 -2.5223 0.0000   3.4083 0.2688 0.0000
C2 -1.9205 -1.0384 0.0000   2.1125 -0.5515 0.0000
C3 1.7776 2.2560 0.0000   -2.8389 -0.4361 0.0000
S4 1.5156 0.7539 0.0000   -1.6224 0.4831 0.0000
C5 0.0000 0.5917 0.0000   -0.4038 -0.4325 0.0000
C6 -0.3975 -0.8903 0.0000   0.8981 0.3795 0.0000
H7 2.8520 2.4506 0.0000   -3.7571 0.1547 0.0000
H8 -3.3954 -2.6210 0.0000   4.2705 -0.4010 0.0000
H9 -1.9041 -3.0193 0.8653   3.4522 0.9077 0.8653
H10 -1.9041 -3.0193 -0.8653   3.4522 0.9077 -0.8653
H11 -2.3295 -0.5715 0.8953   2.0928 -1.1719 0.8953
H12 -2.3295 -0.5715 -0.8953   2.0928 -1.1719 -0.8953
H13 1.3469 2.7342 0.9081   -2.8503 -1.0796 0.9081
H14 1.3469 2.7342 -0.9081   -2.8503 -1.0796 -0.9081
H15 0.0109 -1.3563 -0.8977   0.9176 0.9989 -0.8977
H16 0.0109 -1.3563 0.8977   0.9176 0.9989 0.8977
H17 -0.4319 1.0765 -0.8728   -0.4188 -1.0816 -0.8728
H18 -0.4319 1.0765 0.8728   -0.4188 -1.0816 0.8728
Atom - Atom Distances (Å)
  C1 C2 C3 S4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5337 6.2869 5.0353 3.8761 2.5126 7.1663 1.0918 1.0765 1.0765 2.1466 2.1466 6.4663 6.4663 2.7464 2.7464 4.1512 4.1512
C2 1.5337 4.9528 3.8755 2.5191 1.5302 5.9119 2.1633 2.1617 2.1617 1.0894 1.0894 5.0728 5.0728 2.1535 2.1535 2.7295 2.7295
C3 6.2869 4.9528 1.5248 2.4352 3.8250 1.0918 7.1095 6.4910 6.4910 5.0661 5.0661 1.1130 1.1130 4.1203 4.1203 2.6524 2.6524
S4 5.0353 3.8755 1.5248 1.5243 2.5226 2.1598 5.9588 5.1653 5.1653 4.1645 4.1645 2.1851 2.1851 2.7429 2.7429 2.1584 2.1584
C5 3.8761 2.5191 2.4352 1.5243 1.5344 3.4043 4.6744 4.1730 4.1730 2.7534 2.7534 2.6887 2.6887 2.1450 2.1450 1.0878 1.0878
C6 2.5126 1.5302 3.8250 2.5226 1.5344 4.6606 3.4615 2.7479 2.7479 2.1531 2.1531 4.1236 4.1236 1.0908 1.0908 2.1520 2.1520
H7 7.1663 5.9119 1.0918 2.1598 3.4043 4.6606 8.0468 7.3000 7.3000 6.0649 6.0649 1.7806 1.7806 4.8343 4.8343 3.6653 3.6653
H8 1.0918 2.1633 7.1095 5.9588 4.6744 3.4615 8.0468 1.7695 1.7695 2.4775 2.4775 7.2105 7.2105 3.7427 3.7427 4.8182 4.8182
H9 1.0765 2.1617 6.4910 5.1653 4.1730 2.7479 7.3000 1.7695 1.7306 2.4847 3.0451 6.6086 6.8422 3.0888 2.5365 4.6865 4.3523
H10 1.0765 2.1617 6.4910 5.1653 4.1730 2.7479 7.3000 1.7695 1.7306 3.0451 2.4847 6.8422 6.6086 2.5365 3.0888 4.3523 4.6865
H11 2.1466 1.0894 5.0661 4.1645 2.7534 2.1531 6.0649 2.4775 2.4847 3.0451 1.7906 4.9440 5.2626 3.0510 2.4685 3.0729 2.5134
H12 2.1466 1.0894 5.0661 4.1645 2.7534 2.1531 6.0649 2.4775 3.0451 2.4847 1.7906 5.2626 4.9440 2.4685 3.0510 2.5134 3.0729
H13 6.4663 5.0728 1.1130 2.1851 2.6887 4.1236 1.7806 7.2105 6.6086 6.8422 4.9440 5.2626 1.8163 4.6667 4.3032 3.0139 2.4317
H14 6.4663 5.0728 1.1130 2.1851 2.6887 4.1236 1.7806 7.2105 6.8422 6.6086 5.2626 4.9440 1.8163 4.3032 4.6667 2.4317 3.0139
H15 2.7464 2.1535 4.1203 2.7429 2.1450 1.0908 4.8343 3.7427 3.0888 2.5365 3.0510 2.4685 4.6667 4.3032 1.7955 2.4729 3.0413
H16 2.7464 2.1535 4.1203 2.7429 2.1450 1.0908 4.8343 3.7427 2.5365 3.0888 2.4685 3.0510 4.3032 4.6667 1.7955 3.0413 2.4729
H17 4.1512 2.7295 2.6524 2.1584 1.0878 2.1520 3.6653 4.8182 4.6865 4.3523 3.0729 2.5134 3.0139 2.4317 2.4729 3.0413 1.7455
H18 4.1512 2.7295 2.6524 2.1584 1.0878 2.1520 3.6653 4.8182 4.3523 4.6865 2.5134 3.0729 2.4317 3.0139 3.0413 2.4729 1.7455
Maximum atom distance is 8.0468Å 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 110.188 C2 C6 C5 110.570
C3 S4 C5 106.004 S4 C5 C6 111.125
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 108.653 C1 C2 H12 108.653
C2 C1 H8 109.820 C2 C1 H9 110.604
C2 C1 H10 110.604 C2 C6 H15 109.348
C2 C6 H16 109.348 S4 C3 H7 110.160
S4 C3 H13 110.896 S4 C3 H14 110.896
S4 C5 H17 110.328 S4 C5 H18 110.328
C5 C6 H15 108.400 C5 C6 H16 108.400
C6 C2 H11 109.401 C6 C2 H12 109.401
C6 C5 H17 109.120 C6 C5 H18 109.120
H7 C3 H13 107.715 H7 C3 H14 107.715
H8 C1 H9 109.385 H8 C1 H10 109.385
H9 C1 H10 106.989 H11 C2 H12 110.531
H13 C3 H14 109.353 H15 C6 H16 110.767
H17 C5 H18 106.705

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