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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 (Propane, 2-(ethylthio)-)
1A' C1
1910171554
InChI=1S/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H3 INChIKey=NZUQQADVSXWVNW-UHFFFAOYSA-N
B3PW91/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.7261 |
0.7463 |
0.0000 |
|
-2.5229 |
1.0328 |
0.7463 |
| C2 |
1.4535 |
-0.1208 |
0.0000 |
|
-1.3451 |
0.5507 |
-0.1208 |
| C3 |
-1.4579 |
-1.0536 |
1.2717 |
|
0.8675 |
-1.7293 |
-1.0536 |
| C4 |
-1.4579 |
-1.0536 |
-1.2717 |
|
1.8311 |
0.6245 |
-1.0536 |
| S5 |
0.0000 |
0.9898 |
0.0000 |
|
0.0000 |
0.0000 |
0.9898 |
| C6 |
-1.4124 |
-0.1910 |
0.0000 |
|
1.3071 |
-0.5351 |
-0.1910 |
| H7 |
3.6152 |
0.1050 |
0.0000 |
|
-3.3457 |
1.3697 |
0.1050 |
| H8 |
-2.2806 |
0.4826 |
0.0000 |
|
2.1106 |
-0.8640 |
0.4826 |
| H9 |
-1.4474 |
-0.4251 |
2.1680 |
|
0.5181 |
-2.5548 |
-0.4251 |
| H10 |
-1.4474 |
-0.4251 |
-2.1680 |
|
2.1609 |
1.4581 |
-0.4251 |
| H11 |
2.7571 |
1.3855 |
0.8892 |
|
-2.8884 |
0.2216 |
1.3855 |
| H12 |
2.7571 |
1.3855 |
-0.8892 |
|
-2.2146 |
1.8675 |
1.3855 |
| H13 |
1.4384 |
-0.7580 |
-0.8910 |
|
-0.9936 |
1.3695 |
-0.7580 |
| H14 |
1.4384 |
-0.7580 |
0.8910 |
|
-1.6687 |
-0.2796 |
-0.7580 |
| H15 |
-2.3708 |
-1.6637 |
1.2765 |
|
1.7105 |
-2.0796 |
-1.6637 |
| H16 |
-2.3708 |
-1.6637 |
-1.2765 |
|
2.6777 |
0.2831 |
-1.6637 |
| H17 |
-0.5984 |
-1.7327 |
1.3092 |
|
0.0578 |
-1.4383 |
-1.7327 |
| H18 |
-0.5984 |
-1.7327 |
-1.3092 |
|
1.0498 |
0.9849 |
-1.7327 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
S5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5399 |
4.7290 |
4.7290 |
2.7370 |
4.2433 |
1.0963 |
5.0137 |
4.8467 |
4.8467 |
1.0956 |
1.0956 |
2.1714 |
2.1714 |
5.7807 |
5.7807 |
4.3488 |
4.3488 |
| C2 |
1.5399 |
| 3.3112 |
3.3112 |
1.8292 |
2.8668 |
2.1735 |
3.7826 |
3.6343 |
3.6343 |
2.1815 |
2.1815 |
1.0955 |
1.0955 |
4.3169 |
4.3169 |
2.9194 |
2.9194 |
| C3 |
4.7290 |
3.3112 |
| 2.5434 |
2.8139 |
1.5373 |
5.3569 |
2.1573 |
1.0948 |
3.4967 |
4.8848 |
5.3278 |
3.6267 |
2.9361 |
1.0980 |
2.7747 |
1.0961 |
2.8038 |
| C4 |
4.7290 |
3.3112 |
2.5434 |
| 2.8139 |
1.5373 |
5.3569 |
2.1573 |
3.4967 |
1.0948 |
5.3278 |
4.8848 |
2.9361 |
3.6267 |
2.7747 |
1.0980 |
2.8038 |
1.0961 |
| S5 |
2.7370 |
1.8292 |
2.8139 |
2.8139 |
| 1.8410 |
3.7219 |
2.3363 |
2.9660 |
2.9660 |
2.9238 |
2.9238 |
2.4326 |
2.4326 |
3.7804 |
3.7804 |
3.0796 |
3.0796 |
| C6 |
4.2433 |
2.8668 |
1.5373 |
1.5373 |
1.8410 |
| 5.0363 |
1.0989 |
2.1809 |
2.1809 |
4.5454 |
4.5454 |
3.0401 |
3.0401 |
2.1718 |
2.1718 |
2.1803 |
2.1803 |
| H7 |
1.0963 |
2.1735 |
5.3569 |
5.3569 |
3.7219 |
5.0363 |
| 5.9079 |
5.5328 |
5.5328 |
1.7795 |
1.7795 |
2.5055 |
2.5055 |
6.3711 |
6.3711 |
4.7797 |
4.7797 |
| H8 |
5.0137 |
3.7826 |
2.1573 |
2.1573 |
2.3363 |
1.0989 |
5.9079 |
| 2.4937 |
2.4937 |
5.1946 |
5.1946 |
4.0204 |
4.0204 |
2.4989 |
2.4989 |
3.0744 |
3.0744 |
| H9 |
4.8467 |
3.6343 |
1.0948 |
3.4967 |
2.9660 |
2.1809 |
5.5328 |
2.4937 |
| 4.3361 |
4.7530 |
5.5048 |
4.2185 |
3.1732 |
1.7837 |
3.7752 |
1.7800 |
3.8108 |
| H10 |
4.8467 |
3.6343 |
3.4967 |
1.0948 |
2.9660 |
2.1809 |
5.5328 |
2.4937 |
4.3361 |
| 5.5048 |
4.7530 |
3.1732 |
4.2185 |
3.7752 |
1.7837 |
3.8108 |
1.7800 |
| H11 |
1.0956 |
2.1815 |
4.8848 |
5.3278 |
2.9238 |
4.5454 |
1.7795 |
5.1946 |
4.7530 |
5.5048 |
| 1.7785 |
3.0826 |
2.5166 |
5.9785 |
6.3469 |
4.5999 |
5.0809 |
| H12 |
1.0956 |
2.1815 |
5.3278 |
4.8848 |
2.9238 |
4.5454 |
1.7795 |
5.1946 |
5.5048 |
4.7530 |
1.7785 |
| 2.5166 |
3.0826 |
6.3469 |
5.9785 |
5.0809 |
4.5999 |
| H13 |
2.1714 |
1.0955 |
3.6267 |
2.9361 |
2.4326 |
3.0401 |
2.5055 |
4.0204 |
4.2185 |
3.1732 |
3.0826 |
2.5166 |
| 1.7820 |
4.4753 |
3.9343 |
3.1527 |
2.2964 |
| H14 |
2.1714 |
1.0955 |
2.9361 |
3.6267 |
2.4326 |
3.0401 |
2.5055 |
4.0204 |
3.1732 |
4.2185 |
2.5166 |
3.0826 |
1.7820 |
| 3.9343 |
4.4753 |
2.2964 |
3.1527 |
| H15 |
5.7807 |
4.3169 |
1.0980 |
2.7747 |
3.7804 |
2.1718 |
6.3711 |
2.4989 |
1.7837 |
3.7752 |
5.9785 |
6.3469 |
4.4753 |
3.9343 |
| 2.5530 |
1.7741 |
3.1356 |
| H16 |
5.7807 |
4.3169 |
2.7747 |
1.0980 |
3.7804 |
2.1718 |
6.3711 |
2.4989 |
3.7752 |
1.7837 |
6.3469 |
5.9785 |
3.9343 |
4.4753 |
2.5530 |
| 3.1356 |
1.7741 |
| H17 |
4.3488 |
2.9194 |
1.0961 |
2.8038 |
3.0796 |
2.1803 |
4.7797 |
3.0744 |
1.7800 |
3.8108 |
4.5999 |
5.0809 |
3.1527 |
2.2964 |
1.7741 |
3.1356 |
| 2.6184 |
| H18 |
4.3488 |
2.9194 |
2.8038 |
1.0961 |
3.0796 |
2.1803 |
4.7797 |
3.0744 |
3.8108 |
1.7800 |
5.0809 |
4.5999 |
2.2964 |
3.1527 |
3.1356 |
1.7741 |
2.6184 |
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Maximum atom distance is 6.3711Å
between atoms H7 and H15.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
S5 |
108.350 |
|
C2 |
S5 |
C6 |
102.721 |
|
C3 |
C6 |
C4 |
111.629 |
|
C3 |
C6 |
S5 |
112.496 |
|
C4 |
C6 |
S5 |
112.496 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H13 |
109.811 |
|
C1 |
C2 |
H14 |
109.811 |
|
C2 |
C1 |
H7 |
109.930 |
|
C2 |
C1 |
H11 |
110.601 |
|
C2 |
C1 |
H12 |
110.601 |
|
C3 |
C6 |
H8 |
108.697 |
|
C4 |
C6 |
H8 |
108.697 |
|
S5 |
C2 |
H13 |
110.009 |
|
S5 |
C2 |
H14 |
110.009 |
|
S5 |
C6 |
H8 |
102.295 |
|
C6 |
C3 |
H9 |
110.785 |
|
C6 |
C3 |
H15 |
109.879 |
|
C6 |
C3 |
H17 |
110.654 |
|
C6 |
C4 |
H10 |
110.785 |
|
C6 |
C4 |
H16 |
109.879 |
|
C6 |
C4 |
H18 |
110.654 |
|
H7 |
C1 |
H11 |
108.564 |
|
H7 |
C1 |
H12 |
108.564 |
|
H9 |
C3 |
H15 |
108.869 |
|
H9 |
C3 |
H17 |
108.670 |
|
H10 |
C4 |
H16 |
108.869 |
|
H10 |
C4 |
H18 |
108.670 |
|
H11 |
C1 |
H12 |
108.520 |
|
H13 |
C2 |
H14 |
108.843 |
|
H15 |
C3 |
H17 |
107.912 |
|
H16 |
C4 |
H18 |
107.912 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.