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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
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 |
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Maximum atom distance is 7.8219Å
between atoms H1 and H13.
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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.