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Geometry for C5H10S (3-Ethylthio-1-propene) 1A' C1

1910171554
InChI=1S/C5H10S/c1-3-5-6-4-2/h3H,1,4-5H2,2H3 INChIKey=NOJXPGXFDASWEI-UHFFFAOYSA-N

B3LYP/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -3.8901 -1.0310 0.0000   3.8975 -1.0028 0.0000
H2 -2.7271 0.4112 0.0000   2.1778 -1.6921 0.0000
C3 -2.8652 -0.6671 0.0000   2.8255 -0.8191 0.0000
H4 -2.0275 -2.5985 0.0000   3.0392 1.2753 0.0000
C5 -1.8253 -1.5244 0.0000   2.3376 0.4372 0.0000
H6 0.1289 -1.6157 0.8874   0.6776 1.4724 0.8874
H7 0.1289 -1.6157 -0.8874   0.6776 1.4724 -0.8874
C8 -0.3538 -1.1834 0.0000   0.8872 0.8593 0.0000
S9 0.0000 0.6806 0.0000   -0.3328 -0.5937 0.0000
H10 2.2088 0.0261 0.8920   -1.9395 1.0572 0.8920
H11 2.2088 0.0261 -0.8920   -1.9395 1.0572 -0.8920
C12 1.8976 0.5820 0.0000   -1.9399 0.4202 0.0000
H13 3.5843 1.9521 0.0000   -4.0811 0.0497 0.0000
H14 2.1711 2.5600 -0.8883   -3.1456 -1.1715 -0.8883
H15 2.1711 2.5600 0.8883   -3.1456 -1.1715 0.8883
C16 2.4872 1.9997 0.0000   -3.1474 -0.5282 0.0000
Atom - Atom Distances (Å)
  H1 H2 C3 H4 C5 H6 H7 C8 S9 H10 H11 C12 H13 H14 H15 C16
H1 1.8527 1.0876 2.4344 2.1229 4.1571 4.1571 3.5396 4.2500 6.2537 6.2537 6.0083 8.0477 7.1009 7.1009 7.0608
H2 1.8527 1.0871 3.0899 2.1353 3.6128 3.6128 2.8592 2.7403 5.0305 5.0305 4.6278 6.4968 5.4221 5.4221 5.4508
C3 1.0876 1.0871 2.1052 1.3477 3.2637 3.2637 2.5639 3.1663 5.1982 5.1982 4.9239 6.9611 6.0471 6.0471 5.9799
H4 2.4344 3.0899 2.1052 1.0930 2.5306 2.5306 2.1918 3.8554 5.0626 5.0626 5.0520 7.2250 6.7103 6.7103 6.4441
C5 2.1229 2.1353 1.3477 1.0930 2.1482 2.1482 1.5105 2.8625 4.4129 4.4129 4.2775 6.4304 5.7830 5.7830 5.5693
H6 4.1571 3.6128 3.2637 2.5306 2.1482 1.7748 1.0988 2.4652 2.6498 3.1918 2.9573 5.0454 4.9759 4.6483 4.4068
H7 4.1571 3.6128 3.2637 2.5306 2.1482 1.7748 1.0988 2.4652 3.1918 2.6498 2.9573 5.0454 4.6483 4.9759 4.4068
C8 3.5396 2.8592 2.5639 2.1918 1.5105 1.0988 1.0988 1.8973 2.9707 2.9707 2.8610 5.0339 4.6018 4.6018 4.2665
S9 4.2500 2.7403 3.1663 3.8554 2.8625 2.4652 2.4652 1.8973 2.4703 2.4703 1.9002 3.8031 3.0058 3.0058 2.8153
H10 6.2537 5.0305 5.1982 5.0626 4.4129 2.6498 3.1918 2.9707 2.4703 1.7840 1.0961 2.5293 3.0970 2.5342 2.1836
H11 6.2537 5.0305 5.1982 5.0626 4.4129 3.1918 2.6498 2.9707 2.4703 1.7840 1.0961 2.5293 2.5342 3.0970 2.1836
C12 6.0083 4.6278 4.9239 5.0520 4.2775 2.9573 2.9573 2.8610 1.9002 1.0961 1.0961 2.1731 2.1855 2.1855 1.5354
H13 8.0477 6.4968 6.9611 7.2250 6.4304 5.0454 5.0454 5.0339 3.8031 2.5293 2.5293 2.1731 1.7764 1.7764 1.0982
H14 7.1009 5.4221 6.0471 6.7103 5.7830 4.9759 4.6483 4.6018 3.0058 3.0970 2.5342 2.1855 1.7764 1.7766 1.0967
H15 7.1009 5.4221 6.0471 6.7103 5.7830 4.6483 4.9759 4.6018 3.0058 2.5342 3.0970 2.1855 1.7764 1.7766 1.0967
C16 7.0608 5.4508 5.9799 6.4441 5.5693 4.4068 4.4068 4.2665 2.8153 2.1836 2.1836 1.5354 1.0982 1.0967 1.0967
Maximum atom distance is 8.0477Å between atoms H1 and H13.
picture of 3-Ethylthio-1-propene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C5 C8 127.451 C5 C8 S9 113.794
C8 S9 C12 97.772 S9 C12 C16 109.605
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C3 H2 116.847 H1 C3 C5 120.950
H2 C3 C5 122.202 C3 C5 H4 118.842
H4 C5 C8 113.708 C5 C8 H6 109.824
C5 C8 H7 109.824 H6 C8 H7 107.723
H6 C8 S9 107.736 H7 C8 S9 107.736
S9 C12 H10 108.047 S9 C12 H11 108.047
H10 C12 H11 108.931 H10 C12 C16 111.056
H11 C12 C16 111.056 C12 C16 H13 110.096
C12 C16 H14 111.165 C12 C16 H15 111.165
H13 C16 H14 108.061 H13 C16 H15 108.061
H14 C16 H15 108.178

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