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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 C5H12S (Ethyl propyl sulfide)
1A' CS
1910171554
InChI=1S/C5H12S/c1-3-5-6-4-2/h3-5H2,1-2H3 INChIKey=ZDDDFDQTSXYYSE-UHFFFAOYSA-N
PBEPBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.4056 |
2.2692 |
0.0000 |
|
-3.3059 |
0.0860 |
0.0000 |
| H2 |
3.5143 |
2.2419 |
0.0000 |
|
-4.0731 |
0.8868 |
0.0000 |
| H3 |
2.0773 |
2.8330 |
0.8965 |
|
-3.4704 |
-0.5453 |
0.8965 |
| H4 |
2.0773 |
2.8330 |
-0.8965 |
|
-3.4704 |
-0.5453 |
-0.8965 |
| C5 |
1.8394 |
0.8510 |
0.0000 |
|
-1.9046 |
0.6928 |
0.0000 |
| H6 |
2.1772 |
0.2901 |
-0.8979 |
|
-1.7489 |
1.3288 |
-0.8979 |
| H7 |
2.1772 |
0.2901 |
0.8979 |
|
-1.7489 |
1.3288 |
0.8979 |
| S8 |
0.0000 |
0.9013 |
0.0000 |
|
-0.6353 |
-0.6393 |
0.0000 |
| C9 |
-0.3462 |
-0.9045 |
0.0000 |
|
0.8831 |
0.3976 |
0.0000 |
| H10 |
0.1278 |
-1.3582 |
-0.8982 |
|
0.8667 |
1.0535 |
-0.8982 |
| H11 |
0.1278 |
-1.3582 |
0.8982 |
|
0.8667 |
1.0535 |
0.8982 |
| C12 |
-1.8546 |
-1.1657 |
0.0000 |
|
2.1372 |
-0.4804 |
0.0000 |
| H13 |
-2.3086 |
-0.6771 |
0.8891 |
|
2.1148 |
-1.1469 |
0.8891 |
| H14 |
-2.3086 |
-0.6771 |
-0.8891 |
|
2.1148 |
-1.1469 |
-0.8891 |
| C15 |
-2.1851 |
-2.6617 |
0.0000 |
|
3.4261 |
0.3479 |
0.0000 |
| H16 |
-1.7680 |
-3.1688 |
-0.8952 |
|
3.4877 |
1.0016 |
-0.8952 |
| H17 |
-1.7680 |
-3.1688 |
0.8952 |
|
3.4877 |
1.0016 |
0.8952 |
| H18 |
-3.2807 |
-2.8300 |
0.0000 |
|
4.3219 |
-0.3050 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
S8 |
C9 |
H10 |
H11 |
C12 |
H13 |
H14 |
C15 |
H16 |
H17 |
H18 |
| C1 |
|
1.1090 |
1.1088 |
1.1088 |
1.5271 |
2.1852 |
2.1852 |
2.7674 |
4.2006 |
4.3764 |
4.3764 |
5.4725 |
5.6298 |
5.6298 |
6.7371 |
6.9132 |
6.9132 |
7.6379 |
| H2 |
1.1090 |
| 1.7939 |
1.7939 |
2.1772 |
2.5306 |
2.5306 |
3.7614 |
4.9803 |
5.0236 |
5.0236 |
6.3591 |
6.5740 |
6.5740 |
7.5186 |
7.6145 |
7.6145 |
8.4793 |
| H3 |
1.1088 |
1.7939 |
| 1.7930 |
2.1883 |
3.1138 |
2.5448 |
2.9750 |
4.5438 |
4.9585 |
4.6224 |
5.6792 |
5.6175 |
5.8945 |
7.0117 |
7.3497 |
7.1280 |
7.8474 |
| H4 |
1.1088 |
1.7939 |
1.7930 |
| 2.1883 |
2.5448 |
3.1138 |
2.9750 |
4.5438 |
4.6224 |
4.9585 |
5.6792 |
5.8945 |
5.6175 |
7.0117 |
7.1280 |
7.3497 |
7.8474 |
| C5 |
1.5271 |
2.1772 |
2.1883 |
2.1883 |
|
1.1112 |
1.1112 |
1.8401 |
2.8033 |
2.9354 |
2.9354 |
4.2086 |
4.5090 |
4.5090 |
5.3418 |
5.4748 |
5.4748 |
6.3060 |
| H6 |
2.1852 |
2.5306 |
3.1138 |
2.5448 |
1.1112 |
| 1.7957 |
2.4330 |
2.9327 |
2.6300 |
3.1847 |
4.3796 |
4.9245 |
4.5889 |
5.3431 |
5.2468 |
5.5447 |
6.3506 |
| H7 |
2.1852 |
2.5306 |
2.5448 |
3.1138 |
1.1112 |
1.7957 |
| 2.4330 |
2.9327 |
3.1847 |
2.6300 |
4.3796 |
4.5889 |
4.9245 |
5.3431 |
5.5447 |
5.2468 |
6.3506 |
| S8 |
2.7674 |
3.7614 |
2.9750 |
2.9750 |
1.8401 |
2.4330 |
2.4330 |
| 1.8387 |
2.4348 |
2.4348 |
2.7771 |
2.9345 |
2.9345 |
4.1797 |
4.5269 |
4.5269 |
4.9685 |
| C9 |
4.2006 |
4.9803 |
4.5438 |
4.5438 |
2.8033 |
2.9327 |
2.9327 |
1.8387 |
|
1.1122 |
1.1122 |
1.5309 |
2.1664 |
2.1664 |
2.5435 |
2.8196 |
2.8196 |
3.5099 |
| H10 |
4.3764 |
5.0236 |
4.9585 |
4.6224 |
2.9354 |
2.6300 |
3.1847 |
2.4348 |
1.1122 |
| 1.7963 |
2.1849 |
3.0975 |
2.5298 |
2.8027 |
2.6215 |
3.1763 |
3.8198 |
| H11 |
4.3764 |
5.0236 |
4.6224 |
4.9585 |
2.9354 |
3.1847 |
2.6300 |
2.4348 |
1.1122 |
1.7963 |
| 2.1849 |
2.5298 |
3.0975 |
2.8027 |
3.1763 |
2.6215 |
3.8198 |
| C12 |
5.4725 |
6.3591 |
5.6792 |
5.6792 |
4.2086 |
4.3796 |
4.3796 |
2.7771 |
1.5309 |
2.1849 |
2.1849 |
|
1.1115 |
1.1115 |
1.5321 |
2.1957 |
2.1957 |
2.1917 |
| H13 |
5.6298 |
6.5740 |
5.6175 |
5.8945 |
4.5090 |
4.9245 |
4.5889 |
2.9345 |
2.1664 |
3.0975 |
2.5298 |
1.1115 |
| 1.7783 |
2.1782 |
3.1120 |
2.5497 |
2.5240 |
| H14 |
5.6298 |
6.5740 |
5.8945 |
5.6175 |
4.5090 |
4.5889 |
4.9245 |
2.9345 |
2.1664 |
2.5298 |
3.0975 |
1.1115 |
1.7783 |
| 2.1782 |
2.5497 |
3.1120 |
2.5240 |
| C15 |
6.7371 |
7.5186 |
7.0117 |
7.0117 |
5.3418 |
5.3431 |
5.3431 |
4.1797 |
2.5435 |
2.8027 |
2.8027 |
1.5321 |
2.1782 |
2.1782 |
|
1.1101 |
1.1101 |
1.1085 |
| H16 |
6.9132 |
7.6145 |
7.3497 |
7.1280 |
5.4748 |
5.2468 |
5.5447 |
4.5269 |
2.8196 |
2.6215 |
3.1763 |
2.1957 |
3.1120 |
2.5497 |
1.1101 |
| 1.7904 |
1.7901 |
| H17 |
6.9132 |
7.6145 |
7.1280 |
7.3497 |
5.4748 |
5.5447 |
5.2468 |
4.5269 |
2.8196 |
3.1763 |
2.6215 |
2.1957 |
2.5497 |
3.1120 |
1.1101 |
1.7904 |
| 1.7901 |
| H18 |
7.6379 |
8.4793 |
7.8474 |
7.8474 |
6.3060 |
6.3506 |
6.3506 |
4.9685 |
3.5099 |
3.8198 |
3.8198 |
2.1917 |
2.5240 |
2.5240 |
1.1085 |
1.7901 |
1.7901 |
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Maximum atom distance is 8.4793Å
between atoms H2 and H18.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
S8 |
110.200 |
|
C5 |
S8 |
C9 |
99.285 |
|
S8 |
C9 |
C12 |
110.673 |
|
C9 |
C12 |
C15 |
112.276 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
110.855 |
|
C1 |
C5 |
H7 |
110.855 |
|
H2 |
C1 |
H3 |
107.970 |
|
H2 |
C1 |
H4 |
107.970 |
|
H2 |
C1 |
C5 |
110.359 |
|
H3 |
C1 |
H4 |
107.910 |
|
H3 |
C1 |
C5 |
111.249 |
|
H4 |
C1 |
C5 |
111.249 |
|
H6 |
C5 |
H7 |
107.801 |
|
H6 |
C5 |
S8 |
108.522 |
|
H7 |
C5 |
S8 |
108.522 |
|
S8 |
C9 |
H10 |
108.683 |
|
S8 |
C9 |
H11 |
108.683 |
|
C9 |
C12 |
H13 |
109.114 |
|
C9 |
C12 |
H14 |
109.114 |
|
H10 |
C9 |
H11 |
107.707 |
|
H10 |
C9 |
C12 |
110.506 |
|
H11 |
C9 |
C12 |
110.506 |
|
C12 |
C15 |
H16 |
111.407 |
|
C12 |
C15 |
H17 |
111.407 |
|
C12 |
C15 |
H18 |
111.185 |
|
H13 |
C12 |
H14 |
106.252 |
|
H13 |
C12 |
C15 |
109.949 |
|
H14 |
C12 |
C15 |
109.949 |
|
H16 |
C15 |
H17 |
107.490 |
|
H16 |
C15 |
H18 |
107.576 |
|
H17 |
C15 |
H18 |
107.576 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.