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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

HSEh1PBE/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -3.7756 -1.1618 0.0000   -3.7771 1.1568 -0.0000
H2 -2.6668 0.2524 0.0000   -2.6664 -0.2559 0.0000
C3 -2.8016 -0.7829 0.0000   -2.8026 0.7792 -0.0000
H4 -1.9671 -2.6463 0.0000   -1.9706 2.6437 -0.0000
C5 -1.7607 -1.6197 0.0000   -1.7628 1.6174 -0.0000
H6 0.1476 -1.6553 0.8924   0.1454 1.6555 0.8924
H7 0.1476 -1.6553 -0.8924   0.1454 1.6555 -0.8924
C8 -0.3306 -1.2326 0.0000   -0.3322 1.2322 -0.0000
S9 0.0000 0.5518 0.0000   0.0007 -0.5518 0.0000
H10 2.1315 -0.1108 0.8926   2.1313 0.1136 0.8926
H11 2.1315 -0.1108 -0.8926   2.1313 0.1136 -0.8926
C12 1.8083 0.4314 0.0000   1.8089 -0.4290 0.0000
H13 3.5217 1.7501 0.0000   3.5240 -1.7455 0.0000
H14 2.1190 2.3770 -0.8942   2.1222 -2.3742 -0.8942
H15 2.1190 2.3770 0.8942   2.1222 -2.3742 0.8942
C16 2.4331 1.8297 0.0000   2.4355 -1.8265 0.0000
Atom - Atom Distances (Å)
  H1 H2 C3 H4 C5 H6 H7 C8 S9 H10 H11 C12 H13 H14 H15 C16
H1 1.7971 1.0451 2.3397 2.0662 4.0535 4.0535 3.4457 4.1462 6.0659 6.0659 5.8068 7.8568 6.9332 6.9332 6.8918
H2 1.7971 1.0440 2.9819 2.0798 3.5152 3.5152 2.7682 2.6835 4.8941 4.8941 4.4787 6.3672 5.3120 5.3120 5.3382
C3 1.0451 1.0440 2.0418 1.3356 3.2024 3.2024 2.5117 3.1033 5.0581 5.0581 4.7672 6.8118 5.9159 5.9159 5.8504
H4 2.3397 2.9819 2.0418 1.0471 2.5001 2.5001 2.1626 3.7546 4.9014 4.9014 4.8709 7.0325 6.5368 6.5368 6.2766
C5 2.0662 2.0798 1.3356 1.0471 2.1070 2.1070 1.4816 2.7956 4.2688 4.2688 4.1165 6.2658 5.6415 5.6415 5.4301
H6 4.0535 3.5152 3.2024 2.5001 2.1070 1.7848 1.0971 2.3852 2.5142 3.0834 2.8122 4.8763 4.8310 4.4885 4.2620
H7 4.0535 3.5152 3.2024 2.5001 2.1070 1.7848 1.0971 2.3852 3.0834 2.5142 2.8122 4.8763 4.4885 4.8310 4.2620
C8 3.4457 2.7682 2.5117 2.1626 1.4816 1.0971 1.0971 1.8147 2.8490 2.8490 2.7099 4.8720 4.4530 4.4530 4.1250
S9 4.1462 2.6835 3.1033 3.7546 2.7956 2.3852 2.3852 1.8147 2.4039 2.4039 1.8123 3.7200 2.9363 2.9363 2.7483
H10 6.0659 4.8941 5.0581 4.9014 4.2688 2.5142 3.0834 2.8490 2.4039 1.7852 1.0932 2.4885 3.0630 2.4878 2.1571
H11 6.0659 4.8941 5.0581 4.9014 4.2688 3.0834 2.5142 2.8490 2.4039 1.7852 1.0932 2.4885 2.4878 3.0630 2.1571
C12 5.8068 4.4787 4.7672 4.8709 4.1165 2.8122 2.8122 2.7099 1.8123 1.0932 1.0932 2.1621 2.1637 2.1637 1.5315
H13 7.8568 6.3672 6.8118 7.0325 6.2658 4.8763 4.8763 4.8720 3.7200 2.4885 2.4885 2.1621 1.7777 1.7777 1.0915
H14 6.9332 5.3120 5.9159 6.5368 5.6415 4.8310 4.4885 4.4530 2.9363 3.0630 2.4878 2.1637 1.7777 1.7885 1.0945
H15 6.9332 5.3120 5.9159 6.5368 5.6415 4.4885 4.8310 4.4530 2.9363 2.4878 3.0630 2.1637 1.7777 1.7885 1.0945
C16 6.8918 5.3382 5.8504 6.2766 5.4301 4.2620 4.2620 4.1250 2.7483 2.1571 2.1571 1.5315 1.0915 1.0945 1.0945
Maximum atom distance is 7.8568Å 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 126.055 C5 C8 S9 115.642
C8 S9 C12 96.687 S9 C12 C16 110.268
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C3 H2 118.682 H1 C3 C5 119.940
H2 C3 C5 121.378 C3 C5 H4 117.433
H4 C5 C8 116.512 C5 C8 H6 108.664
C5 C8 H7 108.664 H6 C8 H7 108.859
H6 C8 S9 107.424 H7 C8 S9 107.424
S9 C12 H10 109.141 S9 C12 H11 109.141
H10 C12 H11 109.471 H10 C12 C16 109.403
H11 C12 C16 109.403 C12 C16 H13 109.898
C12 C16 H14 109.849 C12 C16 H15 109.849
H13 C16 H14 108.823 H13 C16 H15 108.823
H14 C16 H15 109.577

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