return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

HF/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.8751 -2.0880 0.0000   -0.1929 -3.5480 0.0000
C2 -2.1965 -0.7186 0.0000   0.5887 -2.2348 0.0000
C3 2.2896 2.1355 0.0000   0.5507 3.0821 0.0000
S4 1.8102 0.3916 0.0000   -0.6537 1.7328 0.0000
C5 0.0000 0.5570 0.0000   0.4678 0.3023 0.0000
C6 -0.6690 -0.8168 0.0000   -0.3229 -1.0052 0.0000
H7 3.3710 2.1754 0.0000   -0.0028 4.0120 0.0000
H8 -3.9560 -1.9893 0.0000   0.4767 -4.4023 0.0000
H9 -2.5950 -2.6641 0.8771   -0.8289 -3.6255 0.8771
H10 -2.5950 -2.6641 -0.8771   -0.8289 -3.6255 -0.8771
H11 -2.5222 -0.1543 0.8709   1.2395 -2.2020 0.8709
H12 -2.5222 -0.1543 -0.8709   1.2395 -2.2020 -0.8709
H13 1.9234 2.6423 0.8843   1.1751 3.0496 0.8843
H14 1.9234 2.6423 -0.8843   1.1751 3.0496 -0.8843
H15 -0.3409 -1.3766 -0.8718   -0.9711 -1.0335 -0.8718
H16 -0.3409 -1.3766 0.8718   -0.9711 -1.0335 0.8718
H17 -0.3013 1.1201 -0.8768   1.1043 0.3550 -0.8768
H18 -0.3013 1.1201 0.8768   1.1043 0.3550 0.8768
Atom - Atom Distances (Å)
  C1 C2 C3 S4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5283 6.6717 5.3009 3.9066 2.5461 7.5624 1.0854 1.0861 1.0861 2.1499 2.1499 6.7958 6.7958 2.7728 2.7728 4.2053 4.2053
C2 1.5283 5.3170 4.1576 2.5400 1.5307 6.2747 2.1704 2.1710 2.1710 1.0877 1.0877 5.3899 5.3899 2.1532 2.1532 2.7823 2.7823
C3 6.6717 5.3170 1.8087 2.7810 4.1796 1.0822 7.4848 6.9039 6.9039 5.3995 5.3995 1.0830 1.0830 4.4737 4.4737 2.9176 2.9176
S4 5.3009 4.1576 1.8087 1.8177 2.7579 2.3703 6.2384 5.4325 5.4325 4.4526 4.4526 2.4208 2.4208 2.9178 2.9178 2.3995 2.3995
C5 3.9066 2.5400 2.7810 1.8177 1.5280 3.7394 4.7046 4.2283 4.2283 2.7615 2.7615 2.9715 2.9715 2.1482 2.1482 1.0847 1.0847
C6 2.5461 1.5307 4.1796 2.7579 1.5280 5.0274 3.4899 2.8092 2.8092 2.1522 2.1522 4.4122 4.4122 1.0868 1.0868 2.1577 2.1577
H7 7.5624 6.2747 1.0822 2.3703 3.7394 5.0274 8.4280 7.7320 7.7320 6.3966 6.3966 1.7594 1.7594 5.2110 5.2110 3.9202 3.9202
H8 1.0854 2.1704 7.4848 6.2384 4.7046 3.4899 8.4280 1.7542 1.7542 2.4863 2.4863 7.5367 7.5367 3.7689 3.7689 4.8779 4.8779
H9 1.0861 2.1710 6.9039 5.4325 4.2283 2.8092 7.7320 1.7542 1.7542 2.5109 3.0594 6.9695 7.1886 3.1301 2.5959 4.7600 4.4251
H10 1.0861 2.1710 6.9039 5.4325 4.2283 2.8092 7.7320 1.7542 1.7542 3.0594 2.5109 7.1886 6.9695 2.5959 3.1301 4.4251 4.7600
H11 2.1499 1.0877 5.3995 4.4526 2.7615 2.1522 6.3966 2.4863 2.5109 3.0594 1.7419 5.2521 5.5376 3.0479 2.5005 3.1002 2.5606
H12 2.1499 1.0877 5.3995 4.4526 2.7615 2.1522 6.3966 2.4863 3.0594 2.5109 1.7419 5.5376 5.2521 2.5005 3.0479 2.5606 3.1002
H13 6.7958 5.3899 1.0830 2.4208 2.9715 4.4122 1.7594 7.5367 6.9695 7.1886 5.2521 5.5376 1.7685 4.9358 4.6129 3.2199 2.6956
H14 6.7958 5.3899 1.0830 2.4208 2.9715 4.4122 1.7594 7.5367 7.1886 6.9695 5.5376 5.2521 1.7685 4.6129 4.9358 2.6956 3.2199
H15 2.7728 2.1532 4.4737 2.9178 2.1482 1.0868 5.2110 3.7689 3.1301 2.5959 3.0479 2.5005 4.9358 4.6129 1.7437 2.4970 3.0484
H16 2.7728 2.1532 4.4737 2.9178 2.1482 1.0868 5.2110 3.7689 2.5959 3.1301 2.5005 3.0479 4.6129 4.9358 1.7437 3.0484 2.4970
H17 4.2053 2.7823 2.9176 2.3995 1.0847 2.1577 3.9202 4.8779 4.7600 4.4251 3.1002 2.5606 3.2199 2.6956 2.4970 3.0484 1.7535
H18 4.2053 2.7823 2.9176 2.3995 1.0847 2.1577 3.9202 4.8779 4.4251 4.7600 2.5606 3.1002 2.6956 3.2199 3.0484 2.4970 1.7535
Maximum atom distance is 8.4280Å 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 112.683 C2 C6 C5 112.285
C3 S4 C5 100.149 S4 C5 C6 110.743
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 109.384 C1 C2 H12 109.384
C2 C1 H8 111.147 C2 C1 H9 111.149
C2 C1 H10 111.149 C2 C6 H15 109.531
C2 C6 H16 109.531 S4 C3 H7 107.481
S4 C3 H13 111.198 S4 C3 H14 111.198
S4 C5 H17 108.896 S4 C5 H18 108.896
C5 C6 H15 109.325 C5 C6 H16 109.325
C6 C2 H11 109.400 C6 C2 H12 109.400
C6 C5 H17 110.191 C6 C5 H18 110.191
H7 C3 H13 108.701 H7 C3 H14 108.701
H8 C1 H9 107.761 H8 C1 H10 107.761
H9 C1 H10 107.709 H11 C2 H12 106.395
H13 C3 H14 109.478 H15 C6 H16 106.684
H17 C5 H18 107.858

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