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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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 |
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Maximum atom distance is 7.8568Å
between atoms H1 and H13.
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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.