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Geometry for C5H12S (Ethyl propyl sulfide) 1A' CS

1910171554
InChI=1S/C5H12S/c1-3-5-6-4-2/h3-5H2,1-2H3 INChIKey=ZDDDFDQTSXYYSE-UHFFFAOYSA-N

PBEPBE/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.4056 2.2692 0.0000   -3.3059 0.0860 0.0000
H2 3.5143 2.2419 0.0000   -4.0731 0.8868 0.0000
H3 2.0773 2.8330 0.8965   -3.4704 -0.5453 0.8965
H4 2.0773 2.8330 -0.8965   -3.4704 -0.5453 -0.8965
C5 1.8394 0.8510 0.0000   -1.9046 0.6928 0.0000
H6 2.1772 0.2901 -0.8979   -1.7489 1.3288 -0.8979
H7 2.1772 0.2901 0.8979   -1.7489 1.3288 0.8979
S8 0.0000 0.9013 0.0000   -0.6353 -0.6393 0.0000
C9 -0.3462 -0.9045 0.0000   0.8831 0.3976 0.0000
H10 0.1278 -1.3582 -0.8982   0.8667 1.0535 -0.8982
H11 0.1278 -1.3582 0.8982   0.8667 1.0535 0.8982
C12 -1.8546 -1.1657 0.0000   2.1372 -0.4804 0.0000
H13 -2.3086 -0.6771 0.8891   2.1148 -1.1469 0.8891
H14 -2.3086 -0.6771 -0.8891   2.1148 -1.1469 -0.8891
C15 -2.1851 -2.6617 0.0000   3.4261 0.3479 0.0000
H16 -1.7680 -3.1688 -0.8952   3.4877 1.0016 -0.8952
H17 -1.7680 -3.1688 0.8952   3.4877 1.0016 0.8952
H18 -3.2807 -2.8300 0.0000   4.3219 -0.3050 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 S8 C9 H10 H11 C12 H13 H14 C15 H16 H17 H18
C1 1.1090 1.1088 1.1088 1.5271 2.1852 2.1852 2.7674 4.2006 4.3764 4.3764 5.4725 5.6298 5.6298 6.7371 6.9132 6.9132 7.6379
H2 1.1090 1.7939 1.7939 2.1772 2.5306 2.5306 3.7614 4.9803 5.0236 5.0236 6.3591 6.5740 6.5740 7.5186 7.6145 7.6145 8.4793
H3 1.1088 1.7939 1.7930 2.1883 3.1138 2.5448 2.9750 4.5438 4.9585 4.6224 5.6792 5.6175 5.8945 7.0117 7.3497 7.1280 7.8474
H4 1.1088 1.7939 1.7930 2.1883 2.5448 3.1138 2.9750 4.5438 4.6224 4.9585 5.6792 5.8945 5.6175 7.0117 7.1280 7.3497 7.8474
C5 1.5271 2.1772 2.1883 2.1883 1.1112 1.1112 1.8401 2.8033 2.9354 2.9354 4.2086 4.5090 4.5090 5.3418 5.4748 5.4748 6.3060
H6 2.1852 2.5306 3.1138 2.5448 1.1112 1.7957 2.4330 2.9327 2.6300 3.1847 4.3796 4.9245 4.5889 5.3431 5.2468 5.5447 6.3506
H7 2.1852 2.5306 2.5448 3.1138 1.1112 1.7957 2.4330 2.9327 3.1847 2.6300 4.3796 4.5889 4.9245 5.3431 5.5447 5.2468 6.3506
S8 2.7674 3.7614 2.9750 2.9750 1.8401 2.4330 2.4330 1.8387 2.4348 2.4348 2.7771 2.9345 2.9345 4.1797 4.5269 4.5269 4.9685
C9 4.2006 4.9803 4.5438 4.5438 2.8033 2.9327 2.9327 1.8387 1.1122 1.1122 1.5309 2.1664 2.1664 2.5435 2.8196 2.8196 3.5099
H10 4.3764 5.0236 4.9585 4.6224 2.9354 2.6300 3.1847 2.4348 1.1122 1.7963 2.1849 3.0975 2.5298 2.8027 2.6215 3.1763 3.8198
H11 4.3764 5.0236 4.6224 4.9585 2.9354 3.1847 2.6300 2.4348 1.1122 1.7963 2.1849 2.5298 3.0975 2.8027 3.1763 2.6215 3.8198
C12 5.4725 6.3591 5.6792 5.6792 4.2086 4.3796 4.3796 2.7771 1.5309 2.1849 2.1849 1.1115 1.1115 1.5321 2.1957 2.1957 2.1917
H13 5.6298 6.5740 5.6175 5.8945 4.5090 4.9245 4.5889 2.9345 2.1664 3.0975 2.5298 1.1115 1.7783 2.1782 3.1120 2.5497 2.5240
H14 5.6298 6.5740 5.8945 5.6175 4.5090 4.5889 4.9245 2.9345 2.1664 2.5298 3.0975 1.1115 1.7783 2.1782 2.5497 3.1120 2.5240
C15 6.7371 7.5186 7.0117 7.0117 5.3418 5.3431 5.3431 4.1797 2.5435 2.8027 2.8027 1.5321 2.1782 2.1782 1.1101 1.1101 1.1085
H16 6.9132 7.6145 7.3497 7.1280 5.4748 5.2468 5.5447 4.5269 2.8196 2.6215 3.1763 2.1957 3.1120 2.5497 1.1101 1.7904 1.7901
H17 6.9132 7.6145 7.1280 7.3497 5.4748 5.5447 5.2468 4.5269 2.8196 3.1763 2.6215 2.1957 2.5497 3.1120 1.1101 1.7904 1.7901
H18 7.6379 8.4793 7.8474 7.8474 6.3060 6.3506 6.3506 4.9685 3.5099 3.8198 3.8198 2.1917 2.5240 2.5240 1.1085 1.7901 1.7901
Maximum atom distance is 8.4793Å between atoms H2 and H18.
picture of Ethyl propyl sulfide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 S8 110.200 C5 S8 C9 99.285
S8 C9 C12 110.673 C9 C12 C15 112.276
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 110.855 C1 C5 H7 110.855
H2 C1 H3 107.970 H2 C1 H4 107.970
H2 C1 C5 110.359 H3 C1 H4 107.910
H3 C1 C5 111.249 H4 C1 C5 111.249
H6 C5 H7 107.801 H6 C5 S8 108.522
H7 C5 S8 108.522 S8 C9 H10 108.683
S8 C9 H11 108.683 C9 C12 H13 109.114
C9 C12 H14 109.114 H10 C9 H11 107.707
H10 C9 C12 110.506 H11 C9 C12 110.506
C12 C15 H16 111.407 C12 C15 H17 111.407
C12 C15 H18 111.185 H13 C12 H14 106.252
H13 C12 C15 109.949 H14 C12 C15 109.949
H16 C15 H17 107.490 H16 C15 H18 107.576
H17 C15 H18 107.576

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