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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/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.3138 -2.5174 0.0000   3.4098 0.2536 0.0000
C2 -1.9239 -1.0316 0.0000   2.1090 -0.5635 0.0000
C3 1.7856 2.2528 0.0000   -2.8435 -0.4219 0.0000
S4 1.5165 0.7509 0.0000   -1.6199 0.4896 0.0000
C5 0.0000 0.5894 0.0000   -0.4032 -0.4299 0.0000
C6 -0.3988 -0.8918 0.0000   0.9009 0.3777 0.0000
H7 2.8593 2.4488 0.0000   -3.7608 0.1696 0.0000
H8 -3.4016 -2.6123 0.0000   4.2682 -0.4213 0.0000
H9 -1.9101 -3.0130 0.8647   3.4543 0.8912 0.8647
H10 -1.9101 -3.0130 -0.8647   3.4543 0.8912 -0.8647
H11 -2.3307 -0.5638 0.8955   2.0858 -1.1830 0.8955
H12 -2.3307 -0.5638 -0.8955   2.0858 -1.1830 -0.8955
H13 1.3569 2.7337 0.9075   -2.8598 -1.0659 0.9075
H14 1.3569 2.7337 -0.9075   -2.8598 -1.0659 -0.9075
H15 0.0077 -1.3587 -0.8981   0.9238 0.9963 -0.8981
H16 0.0077 -1.3587 0.8981   0.9238 0.9963 0.8981
H17 -0.4322 1.0716 -0.8711   -0.4178 -1.0773 -0.8711
H18 -0.4322 1.0716 0.8711   -0.4178 -1.0773 0.8711
Atom - Atom Distances (Å)
  C1 C2 C3 S4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17 H18
C1 1.5361 6.2897 5.0352 3.8737 2.5119 7.1710 1.0920 1.0753 1.0753 2.1491 2.1491 6.4708 6.4708 2.7456 2.7456 4.1449 4.1449
C2 1.5361 4.9546 3.8748 2.5157 1.5315 5.9154 2.1639 2.1619 2.1619 1.0891 1.0891 5.0759 5.0759 2.1551 2.1551 2.7216 2.7216
C3 6.2897 4.9546 1.5258 2.4404 3.8289 1.0914 7.1117 6.4911 6.4911 5.0675 5.0675 1.1129 1.1129 4.1244 4.1244 2.6595 2.6595
S4 5.0352 3.8748 1.5258 1.5251 2.5233 2.1647 5.9582 5.1630 5.1630 4.1631 4.1631 2.1864 2.1864 2.7448 2.7448 2.1585 2.1585
C5 3.8737 2.5157 2.4404 1.5251 1.5339 3.4107 4.6714 4.1681 4.1681 2.7503 2.7503 2.6950 2.6950 2.1451 2.1451 1.0854 1.0854
C6 2.5119 1.5315 3.8289 2.5233 1.5339 4.6663 3.4608 2.7443 2.7443 2.1545 2.1545 4.1292 4.1292 1.0908 1.0908 2.1482 2.1482
H7 7.1710 5.9154 1.0914 2.1647 3.4107 4.6663 8.0507 7.3024 7.3024 6.0674 6.0674 1.7782 1.7782 4.8410 4.8410 3.6728 3.6728
H8 1.0920 2.1639 7.1117 5.9582 4.6714 3.4608 8.0507 1.7700 1.7700 2.4789 2.4789 7.2144 7.2144 3.7418 3.7418 4.8112 4.8112
H9 1.0753 2.1619 6.4911 5.1630 4.1681 2.7443 7.3024 1.7700 1.7295 2.4852 3.0453 6.6106 6.8439 3.0858 2.5329 4.6777 4.3437
H10 1.0753 2.1619 6.4911 5.1630 4.1681 2.7443 7.3024 1.7700 1.7295 3.0453 2.4852 6.8439 6.6106 2.5329 3.0858 4.3437 4.6777
H11 2.1491 1.0891 5.0675 4.1631 2.7503 2.1545 6.0674 2.4789 2.4852 3.0453 1.7910 4.9469 5.2652 3.0524 2.4698 3.0659 2.5059
H12 2.1491 1.0891 5.0675 4.1631 2.7503 2.1545 6.0674 2.4789 3.0453 2.4852 1.7910 5.2652 4.9469 2.4698 3.0524 2.5059 3.0659
H13 6.4708 5.0759 1.1129 2.1864 2.6950 4.1292 1.7782 7.2144 6.6106 6.8439 4.9469 5.2652 1.8149 4.6721 4.3091 3.0211 2.4423
H14 6.4708 5.0759 1.1129 2.1864 2.6950 4.1292 1.7782 7.2144 6.8439 6.6106 5.2652 4.9469 1.8149 4.3091 4.6721 2.4423 3.0211
H15 2.7456 2.1551 4.1244 2.7448 2.1451 1.0908 4.8410 3.7418 3.0858 2.5329 3.0524 2.4698 4.6721 4.3091 1.7963 2.4699 3.0381
H16 2.7456 2.1551 4.1244 2.7448 2.1451 1.0908 4.8410 3.7418 2.5329 3.0858 2.4698 3.0524 4.3091 4.6721 1.7963 3.0381 2.4699
H17 4.1449 2.7216 2.6595 2.1585 1.0854 2.1482 3.6728 4.8112 4.6777 4.3437 3.0659 2.5059 3.0211 2.4423 2.4699 3.0381 1.7422
H18 4.1449 2.7216 2.6595 2.1585 1.0854 2.1482 3.6728 4.8112 4.3437 4.6777 2.5059 3.0659 2.4423 3.0211 3.0381 2.4699 1.7422
Maximum atom distance is 8.0507Å 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 109.941 C2 C6 C5 110.308
C3 S4 C5 106.237 S4 C5 C6 111.150
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H11 108.700 C1 C2 H12 108.700
C2 C1 H8 109.692 C2 C1 H9 110.518
C2 C1 H10 110.518 C2 C6 H15 109.391
C2 C6 H16 109.391 S4 C3 H7 110.500
S4 C3 H13 110.941 S4 C3 H14 110.941
S4 C5 H17 110.421 S4 C5 H18 110.421
C5 C6 H15 108.446 C5 C6 H16 108.446
C6 C2 H11 109.436 C6 C2 H12 109.436
C6 C5 H17 108.993 C6 C5 H18 108.993
H7 C3 H13 107.541 H7 C3 H14 107.541
H8 C1 H9 109.506 H8 C1 H10 109.506
H9 C1 H10 107.058 H11 C2 H12 110.612
H13 C3 H14 109.254 H15 C6 H16 110.848
H17 C5 H18 106.745

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