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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 (Butane, 1-(methylthio)-)
1A' CS
1910171554
InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3 INChIKey=WCXXISMIJBRDQK-UHFFFAOYSA-N
MP2/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-3.0333 |
-1.9416 |
0.0000 |
|
3.6011 |
0.0506 |
0.0000 |
| C2 |
-2.2788 |
-0.5875 |
0.0000 |
|
2.2461 |
-0.7023 |
0.0000 |
| C3 |
2.4459 |
2.0781 |
0.0000 |
|
-3.1739 |
-0.4762 |
0.0000 |
| S4 |
1.8833 |
0.2567 |
0.0000 |
|
-1.7356 |
0.7748 |
0.0000 |
| C5 |
0.0000 |
0.5643 |
0.0000 |
|
-0.2975 |
-0.4795 |
0.0000 |
| C6 |
-0.7412 |
-0.7857 |
0.0000 |
|
1.0441 |
0.2768 |
0.0000 |
| H7 |
3.5367 |
2.0633 |
0.0000 |
|
-4.0930 |
0.1114 |
0.0000 |
| H8 |
-4.1175 |
-1.7854 |
0.0000 |
|
4.4400 |
-0.6538 |
0.0000 |
| H9 |
-2.7666 |
-2.5247 |
0.8884 |
|
3.6819 |
0.6866 |
0.8884 |
| H10 |
-2.7666 |
-2.5247 |
-0.8884 |
|
3.6819 |
0.6866 |
-0.8884 |
| H11 |
-2.5655 |
-0.0052 |
0.8850 |
|
2.1827 |
-1.3483 |
0.8850 |
| H12 |
-2.5655 |
-0.0052 |
-0.8850 |
|
2.1827 |
-1.3483 |
-0.8850 |
| H13 |
2.0773 |
2.5752 |
0.8983 |
|
-3.1229 |
-1.0929 |
0.8983 |
| H14 |
2.0773 |
2.5752 |
-0.8983 |
|
-3.1229 |
-1.0929 |
-0.8983 |
| H15 |
-0.4497 |
-1.3628 |
-0.8863 |
|
1.1006 |
0.9209 |
-0.8863 |
| H16 |
-0.4497 |
-1.3628 |
0.8863 |
|
1.1006 |
0.9209 |
0.8863 |
| H17 |
-0.2492 |
1.1421 |
-0.8944 |
|
-0.3904 |
-1.1019 |
-0.8944 |
| H18 |
-0.2492 |
1.1421 |
0.8944 |
|
-0.3904 |
-1.1019 |
0.8944 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.5501 |
6.7955 |
5.3856 |
3.9345 |
2.5670 |
7.6944 |
1.0954 |
1.0956 |
1.0956 |
2.1799 |
2.1799 |
6.8794 |
6.8794 |
2.7920 |
2.7920 |
4.2498 |
4.2498 |
| C2 |
1.5501 |
| 5.4247 |
4.2468 |
2.5533 |
1.5503 |
6.3911 |
2.1945 |
2.1863 |
2.1863 |
1.0975 |
1.0975 |
5.4576 |
5.4576 |
2.1754 |
2.1754 |
2.8126 |
2.8126 |
| C3 |
6.7955 |
5.4247 |
| 1.9062 |
2.8764 |
4.2847 |
1.0909 |
7.6160 |
7.0103 |
7.0103 |
5.4988 |
5.4988 |
1.0908 |
1.0908 |
4.5836 |
4.5836 |
2.9899 |
2.9899 |
| S4 |
5.3856 |
4.2468 |
1.9062 |
| 1.9082 |
2.8240 |
2.4490 |
6.3387 |
5.4906 |
5.4906 |
4.5435 |
4.5435 |
2.4939 |
2.4939 |
2.9751 |
2.9751 |
2.4762 |
2.4762 |
| C5 |
3.9345 |
2.5533 |
2.8764 |
1.9082 |
|
1.5401 |
3.8412 |
4.7407 |
4.2409 |
4.2409 |
2.7730 |
2.7730 |
3.0275 |
3.0275 |
2.1682 |
2.1682 |
1.0936 |
1.0936 |
| C6 |
2.5670 |
1.5503 |
4.2847 |
2.8240 |
1.5401 |
| 5.1398 |
3.5211 |
2.8134 |
2.8134 |
2.1727 |
2.1727 |
4.4773 |
4.4773 |
1.0971 |
1.0971 |
2.1814 |
2.1814 |
| H7 |
7.6944 |
6.3911 |
1.0909 |
2.4490 |
3.8412 |
5.1398 |
| 8.5673 |
7.8467 |
7.8467 |
6.5037 |
6.5037 |
1.7885 |
1.7885 |
5.3305 |
5.3305 |
3.9977 |
3.9977 |
| H8 |
1.0954 |
2.1945 |
7.6160 |
6.3387 |
4.7407 |
3.5211 |
8.5673 |
| 1.7778 |
1.7778 |
2.5221 |
2.5221 |
7.6287 |
7.6287 |
3.7969 |
3.7969 |
4.9329 |
4.9329 |
| H9 |
1.0956 |
2.1863 |
7.0103 |
5.4906 |
4.2409 |
2.8134 |
7.8467 |
1.7778 |
| 1.7769 |
2.5275 |
3.0877 |
7.0336 |
7.2570 |
3.1413 |
2.5919 |
4.7918 |
4.4478 |
| H10 |
1.0956 |
2.1863 |
7.0103 |
5.4906 |
4.2409 |
2.8134 |
7.8467 |
1.7778 |
1.7769 |
| 3.0877 |
2.5275 |
7.2570 |
7.0336 |
2.5919 |
3.1413 |
4.4478 |
4.7918 |
| H11 |
2.1799 |
1.0975 |
5.4988 |
4.5435 |
2.7730 |
2.1727 |
6.5037 |
2.5221 |
2.5275 |
3.0877 |
| 1.7701 |
5.3117 |
5.6030 |
3.0753 |
2.5139 |
3.1382 |
2.5849 |
| H12 |
2.1799 |
1.0975 |
5.4988 |
4.5435 |
2.7730 |
2.1727 |
6.5037 |
2.5221 |
3.0877 |
2.5275 |
1.7701 |
| 5.6030 |
5.3117 |
2.5139 |
3.0753 |
2.5849 |
3.1382 |
| H13 |
6.8794 |
5.4576 |
1.0908 |
2.4939 |
3.0275 |
4.4773 |
1.7885 |
7.6287 |
7.0336 |
7.2570 |
5.3117 |
5.6030 |
| 1.7966 |
5.0078 |
4.6790 |
3.2680 |
2.7324 |
| H14 |
6.8794 |
5.4576 |
1.0908 |
2.4939 |
3.0275 |
4.4773 |
1.7885 |
7.6287 |
7.2570 |
7.0336 |
5.6030 |
5.3117 |
1.7966 |
| 4.6790 |
5.0078 |
2.7324 |
3.2680 |
| H15 |
2.7920 |
2.1754 |
4.5836 |
2.9751 |
2.1682 |
1.0971 |
5.3305 |
3.7969 |
3.1413 |
2.5919 |
3.0753 |
2.5139 |
5.0078 |
4.6790 |
| 1.7726 |
2.5129 |
3.0799 |
| H16 |
2.7920 |
2.1754 |
4.5836 |
2.9751 |
2.1682 |
1.0971 |
5.3305 |
3.7969 |
2.5919 |
3.1413 |
2.5139 |
3.0753 |
4.6790 |
5.0078 |
1.7726 |
| 3.0799 |
2.5129 |
| H17 |
4.2498 |
2.8126 |
2.9899 |
2.4762 |
1.0936 |
2.1814 |
3.9977 |
4.9329 |
4.7918 |
4.4478 |
3.1382 |
2.5849 |
3.2680 |
2.7324 |
2.5129 |
3.0799 |
| 1.7888 |
| H18 |
4.2498 |
2.8126 |
2.9899 |
2.4762 |
1.0936 |
2.1814 |
3.9977 |
4.9329 |
4.4478 |
4.7918 |
2.5849 |
3.1382 |
2.7324 |
3.2680 |
3.0799 |
2.5129 |
1.7888 |
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Maximum atom distance is 8.5673Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C6 |
111.778 |
|
C2 |
C6 |
C5 |
111.425 |
|
C3 |
S4 |
C5 |
97.891 |
|
S4 |
C5 |
C6 |
109.496 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H11 |
109.654 |
|
C1 |
C2 |
H12 |
109.654 |
|
C2 |
C1 |
H8 |
110.924 |
|
C2 |
C1 |
H9 |
110.269 |
|
C2 |
C1 |
H10 |
110.269 |
|
C2 |
C6 |
H15 |
109.319 |
|
C2 |
C6 |
H16 |
109.319 |
|
S4 |
C3 |
H7 |
106.392 |
|
S4 |
C3 |
H13 |
109.616 |
|
S4 |
C3 |
H14 |
109.616 |
|
S4 |
C5 |
H17 |
108.062 |
|
S4 |
C5 |
H18 |
108.062 |
|
C5 |
C6 |
H15 |
109.463 |
|
C5 |
C6 |
H16 |
109.463 |
|
C6 |
C2 |
H11 |
109.081 |
|
C6 |
C2 |
H12 |
109.081 |
|
C6 |
C5 |
H17 |
110.701 |
|
C6 |
C5 |
H18 |
110.701 |
|
H7 |
C3 |
H13 |
110.121 |
|
H7 |
C3 |
H14 |
110.121 |
|
H8 |
C1 |
H9 |
108.471 |
|
H8 |
C1 |
H10 |
108.471 |
|
H9 |
C1 |
H10 |
108.366 |
|
H11 |
C2 |
H12 |
107.491 |
|
H13 |
C3 |
H14 |
110.872 |
|
H15 |
C6 |
H16 |
107.777 |
|
H17 |
C5 |
H18 |
109.740 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.