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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

LSDA/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -3.8075 -1.0312 0.0000   3.8175 -0.9938 0.0000
H2 -2.5550 0.3727 0.0000   2.0334 -1.5912 0.0000
C3 -2.7570 -0.7108 0.0000   2.7464 -0.7508 0.0000
H4 -1.9884 -2.6764 0.0000   3.0543 1.3372 0.0000
C5 -1.7590 -1.5967 0.0000   2.3194 0.5135 0.0000
H6 0.1765 -1.7139 0.8905   0.6971 1.5756 0.8905
H7 0.1765 -1.7139 -0.8905   0.6971 1.5756 -0.8905
C8 -0.3157 -1.2635 0.0000   0.9010 0.9404 0.0000
S9 0.0000 0.5168 0.0000   -0.2564 -0.4487 0.0000
H10 2.1398 -0.1287 0.8969   -1.7940 1.1734 0.8969
H11 2.1398 -0.1287 -0.8969   -1.7940 1.1734 -0.8969
C12 1.8096 0.4346 0.0000   -1.7868 0.5206 0.0000
H13 3.4837 1.8009 0.0000   -3.9182 0.1648 0.0000
H14 2.0500 2.3931 -0.8950   -2.9672 -1.0607 -0.8950
H15 2.0500 2.3931 0.8950   -2.9672 -1.0607 0.8950
C16 2.3778 1.8303 0.0000   -2.9726 -0.4094 0.0000
Atom - Atom Distances (Å)
  H1 H2 C3 H4 C5 H6 H7 C8 S9 H10 H11 C12 H13 H14 H15 C16
H1 1.8814 1.0983 2.4527 2.1252 4.1390 4.1390 3.4996 4.1102 6.0819 6.0819 5.8053 7.8219 6.8438 6.8438 6.8152
H2 1.8814 1.1021 3.1013 2.1241 3.5507 3.5507 2.7734 2.5591 4.8059 4.8059 4.3651 6.2053 5.1078 5.1078 5.1436
C3 1.0983 1.1021 2.1106 1.3345 3.2256 3.2256 2.5031 3.0179 5.0122 5.0122 4.7081 6.7271 5.7915 5.7915 5.7291
H4 2.4527 3.1013 2.1106 1.1039 2.5311 2.5311 2.1896 3.7617 4.9333 4.9333 4.9095 7.0704 6.5429 6.5429 6.2749
C5 2.1252 2.1241 1.3345 1.1039 2.1337 2.1337 1.4813 2.7497 4.2614 4.2614 4.1062 6.2473 5.5881 5.5881 5.3718
H6 4.1390 3.5507 3.2256 2.5311 2.1337 1.7810 1.1127 2.4083 2.5234 3.0923 2.8418 4.9075 4.8544 4.5141 4.2661
H7 4.1390 3.5507 3.2256 2.5311 2.1337 1.7810 1.1127 2.4083 3.0923 2.5234 2.8418 4.9075 4.5141 4.8544 4.2661
C8 3.4996 2.7734 2.5031 2.1896 1.4813 1.1127 1.1127 1.8081 2.8498 2.8498 2.7203 4.8811 4.4461 4.4461 4.1019
S9 4.1102 2.5591 3.0179 3.7617 2.7497 2.4083 2.4083 1.8081 2.4083 2.4083 1.8115 3.7128 2.9196 2.9196 2.7164
H10 6.0819 4.8059 5.0122 4.9333 4.2614 2.5234 3.0923 2.8498 2.4083 1.7938 1.1094 2.5167 3.0949 2.5234 2.1676
H11 6.0819 4.8059 5.0122 4.9333 4.2614 3.0923 2.5234 2.8498 2.4083 1.7938 1.1094 2.5167 2.5234 3.0949 2.1676
C12 5.8053 4.3651 4.7081 4.9095 4.1062 2.8418 2.8418 2.7203 1.8115 1.1094 1.1094 2.1609 2.1667 2.1667 1.5069
H13 7.8219 6.2053 6.7271 7.0704 6.2473 4.9075 4.9075 4.8811 3.7128 2.5167 2.5167 2.1609 1.7908 1.7908 1.1063
H14 6.8438 5.1078 5.7915 6.5429 5.5881 4.8544 4.5141 4.4461 2.9196 3.0949 2.5234 2.1667 1.7908 1.7899 1.1069
H15 6.8438 5.1078 5.7915 6.5429 5.5881 4.5141 4.8544 4.4461 2.9196 2.5234 3.0949 2.1667 1.7908 1.7899 1.1069
C16 6.8152 5.1436 5.7291 6.2749 5.3718 4.2661 4.2661 4.1019 2.7164 2.1676 2.1676 1.5069 1.1063 1.1069 1.1069
Maximum atom distance is 7.8219Å 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 125.408 C5 C8 S9 113.054
C8 S9 C12 97.452 S9 C12 C16 109.546
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C3 H2 117.524 H1 C3 C5 121.442
H2 C3 C5 121.034 C3 C5 H4 119.597
H4 C5 C8 114.995 C5 C8 H6 109.874
C5 C8 H7 109.874 H6 C8 H7 106.320
H6 C8 S9 108.744 H7 C8 S9 108.744
S9 C12 H10 108.685 S9 C12 H11 108.685
H10 C12 H11 107.896 H10 C12 C16 110.980
H11 C12 C16 110.980 C12 C16 H13 110.628
C12 C16 H14 111.058 C12 C16 H15 111.058
H13 C16 H14 108.031 H13 C16 H15 108.031
H14 C16 H15 107.910

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