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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C5H12S (1-Butanethiol, 3-methyl-)
1A' C1
1910171554
InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 INChIKey=GIJGXNFNUUFEGH-UHFFFAOYSA-N
MP3/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.6153 |
-0.4256 |
0.0000 |
|
-1.3708 |
-0.8545 |
-0.4256 |
| H2 |
2.5418 |
0.1556 |
0.0000 |
|
-2.1570 |
-1.3446 |
0.1556 |
| S3 |
-2.1504 |
1.3517 |
0.0000 |
|
1.8249 |
1.1376 |
1.3517 |
| H4 |
-3.2261 |
0.5649 |
0.0000 |
|
2.7378 |
1.7066 |
0.5649 |
| C5 |
-0.9253 |
-0.0061 |
0.0000 |
|
0.7852 |
0.4895 |
-0.0061 |
| C6 |
0.4741 |
0.6025 |
0.0000 |
|
-0.4023 |
-0.2508 |
0.6025 |
| C7 |
1.6153 |
-1.2929 |
1.2601 |
|
-0.7042 |
-1.9238 |
-1.2929 |
| C8 |
1.6153 |
-1.2929 |
-1.2601 |
|
-2.0374 |
0.2149 |
-1.2929 |
| H9 |
-1.0729 |
-0.6228 |
0.8833 |
|
1.3778 |
-0.1821 |
-0.6228 |
| H10 |
-1.0729 |
-0.6228 |
-0.8833 |
|
0.4432 |
1.3172 |
-0.6228 |
| H11 |
0.5786 |
1.2445 |
-0.8774 |
|
-0.9552 |
0.4385 |
1.2445 |
| H12 |
0.5786 |
1.2445 |
0.8774 |
|
-0.0269 |
-1.0507 |
1.2445 |
| H13 |
2.5028 |
-1.9246 |
-1.2882 |
|
-2.8054 |
-0.2308 |
-1.9246 |
| H14 |
2.5028 |
-1.9246 |
1.2882 |
|
-1.4425 |
-2.4171 |
-1.9246 |
| H15 |
0.7442 |
-1.9480 |
1.2920 |
|
0.0519 |
-1.4901 |
-1.9480 |
| H16 |
0.7442 |
-1.9480 |
-1.2920 |
|
-1.3150 |
0.7027 |
-1.9480 |
| H17 |
1.6089 |
-0.6782 |
2.1603 |
|
-0.2226 |
-2.6844 |
-0.6782 |
| H18 |
1.6089 |
-0.6782 |
-2.1603 |
|
-2.5081 |
0.9821 |
-0.6782 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
S3 |
H4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
| C1 |
|
1.0937 |
4.1641 |
4.9417 |
2.5750 |
1.5361 |
1.5297 |
1.5297 |
2.8365 |
2.8365 |
2.1526 |
2.1526 |
2.1665 |
2.1665 |
2.1784 |
2.1784 |
2.1750 |
2.1750 |
| H2 |
1.0937 |
| 4.8423 |
5.7824 |
3.4709 |
2.1155 |
2.1317 |
2.1317 |
3.8016 |
3.8016 |
2.4103 |
2.4103 |
2.4470 |
2.4470 |
3.0537 |
3.0537 |
2.4964 |
2.4964 |
| S3 |
4.1641 |
4.8423 |
| 1.3328 |
1.8288 |
2.7294 |
4.7711 |
4.7711 |
2.4166 |
2.4166 |
2.8687 |
2.8687 |
5.8349 |
5.8349 |
4.5756 |
4.5756 |
4.7875 |
4.7875 |
| H4 |
4.9417 |
5.7824 |
1.3328 |
| 2.3706 |
3.7004 |
5.3366 |
5.3366 |
2.6129 |
2.6129 |
3.9633 |
3.9633 |
6.3779 |
6.3779 |
4.8732 |
4.8732 |
5.4396 |
5.4396 |
| C5 |
2.5750 |
3.4709 |
1.8288 |
2.3706 |
|
1.5260 |
3.1143 |
3.1143 |
1.0874 |
1.0874 |
2.1437 |
2.1437 |
4.1343 |
4.1343 |
2.8684 |
2.8684 |
3.3972 |
3.3972 |
| C6 |
1.5361 |
2.1155 |
2.7294 |
3.7004 |
1.5260 |
| 2.5462 |
2.5462 |
2.1621 |
2.1621 |
1.0922 |
1.0922 |
3.4873 |
3.4873 |
2.8718 |
2.8718 |
2.7559 |
2.7559 |
| C7 |
1.5297 |
2.1317 |
4.7711 |
5.3366 |
3.1143 |
2.5462 |
| 2.5202 |
2.7960 |
3.5028 |
3.4759 |
2.7676 |
2.7713 |
1.0897 |
1.0903 |
2.7751 |
1.0901 |
3.4751 |
| C8 |
1.5297 |
2.1317 |
4.7711 |
5.3366 |
3.1143 |
2.5462 |
2.5202 |
| 3.5028 |
2.7960 |
2.7676 |
3.4759 |
1.0897 |
2.7713 |
2.7751 |
1.0903 |
3.4751 |
1.0901 |
| H9 |
2.8365 |
3.8016 |
2.4166 |
2.6129 |
1.0874 |
2.1621 |
2.7960 |
3.5028 |
| 1.7667 |
3.0519 |
2.4928 |
4.3813 |
3.8268 |
2.2858 |
3.1289 |
2.9708 |
4.0569 |
| H10 |
2.8365 |
3.8016 |
2.4166 |
2.6129 |
1.0874 |
2.1621 |
3.5028 |
2.7960 |
1.7667 |
| 2.4928 |
3.0519 |
3.8268 |
4.3813 |
3.1289 |
2.2858 |
4.0569 |
2.9708 |
| H11 |
2.1526 |
2.4103 |
2.8687 |
3.9633 |
2.1437 |
1.0922 |
3.4759 |
2.7676 |
3.0519 |
2.4928 |
| 1.7549 |
3.7302 |
4.2936 |
3.8633 |
3.2235 |
3.7397 |
2.5306 |
| H12 |
2.1526 |
2.4103 |
2.8687 |
3.9633 |
2.1437 |
1.0922 |
2.7676 |
3.4759 |
2.4928 |
3.0519 |
1.7549 |
| 4.2936 |
3.7302 |
3.2235 |
3.8633 |
2.5306 |
3.7397 |
| H13 |
2.1665 |
2.4470 |
5.8349 |
6.3779 |
4.1343 |
3.4873 |
2.7713 |
1.0897 |
4.3813 |
3.8268 |
3.7302 |
4.2936 |
| 2.5763 |
3.1226 |
1.7587 |
3.7741 |
1.7644 |
| H14 |
2.1665 |
2.4470 |
5.8349 |
6.3779 |
4.1343 |
3.4873 |
1.0897 |
2.7713 |
3.8268 |
4.3813 |
4.2936 |
3.7302 |
2.5763 |
| 1.7587 |
3.1226 |
1.7644 |
3.7741 |
| H15 |
2.1784 |
3.0537 |
4.5756 |
4.8732 |
2.8684 |
2.8718 |
1.0903 |
2.7751 |
2.2858 |
3.1289 |
3.8633 |
3.2235 |
3.1226 |
1.7587 |
| 2.5840 |
1.7646 |
3.7786 |
| H16 |
2.1784 |
3.0537 |
4.5756 |
4.8732 |
2.8684 |
2.8718 |
2.7751 |
1.0903 |
3.1289 |
2.2858 |
3.2235 |
3.8633 |
1.7587 |
3.1226 |
2.5840 |
| 3.7786 |
1.7646 |
| H17 |
2.1750 |
2.4964 |
4.7875 |
5.4396 |
3.3972 |
2.7559 |
1.0901 |
3.4751 |
2.9708 |
4.0569 |
3.7397 |
2.5306 |
3.7741 |
1.7644 |
1.7646 |
3.7786 |
| 4.3205 |
| H18 |
2.1750 |
2.4964 |
4.7875 |
5.4396 |
3.3972 |
2.7559 |
3.4751 |
1.0901 |
4.0569 |
2.9708 |
2.5306 |
3.7397 |
1.7644 |
3.7741 |
3.7786 |
1.7646 |
4.3205 |
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Maximum atom distance is 6.3779Å
between atoms H4 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
C5 |
114.481 |
|
S3 |
C5 |
C6 |
108.556 |
|
C6 |
C1 |
C7 |
112.302 |
|
C6 |
C1 |
C8 |
112.302 |
|
C7 |
C1 |
C8 |
110.921 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C6 |
H11 |
108.801 |
|
C1 |
C6 |
H12 |
108.801 |
|
C1 |
C7 |
H14 |
110.480 |
|
C1 |
C7 |
H15 |
111.391 |
|
C1 |
C7 |
H17 |
111.131 |
|
C1 |
C8 |
H13 |
110.480 |
|
C1 |
C8 |
H16 |
111.391 |
|
C1 |
C8 |
H18 |
111.131 |
|
H2 |
C1 |
C6 |
105.885 |
|
H2 |
C1 |
C7 |
107.535 |
|
H2 |
C1 |
C8 |
107.535 |
|
S3 |
C5 |
H9 |
109.279 |
|
S3 |
C5 |
H10 |
109.279 |
|
H4 |
S3 |
C5 |
95.875 |
|
C5 |
C6 |
H11 |
108.795 |
|
C5 |
C6 |
H12 |
108.795 |
|
C6 |
C5 |
H9 |
110.527 |
|
C6 |
C5 |
H10 |
110.527 |
|
H9 |
C5 |
H10 |
108.653 |
|
H11 |
C6 |
H12 |
106.904 |
|
H13 |
C8 |
H16 |
107.558 |
|
H13 |
C8 |
H18 |
108.082 |
|
H14 |
C7 |
H15 |
107.558 |
|
H14 |
C7 |
H17 |
108.082 |
|
H15 |
C7 |
H17 |
108.056 |
|
H16 |
C8 |
H18 |
108.056 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.