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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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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 |
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Maximum atom distance is 8.0477Å
between atoms H1 and H13.
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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.