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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 C4H9SH (1-Butanethiol)
1A' CS
1910171554
InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3 INChIKey=WQAQPCDUOCURKW-UHFFFAOYSA-N
CID/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
1.3810 |
-1.9131 |
0.0000 |
|
-0.9379 |
2.1651 |
0.0000 |
| C2 |
-0.2723 |
-0.9735 |
0.0000 |
|
-0.9758 |
0.2638 |
0.0000 |
| C3 |
0.0000 |
0.5348 |
0.0000 |
|
0.4596 |
-0.2735 |
0.0000 |
| C4 |
-1.3054 |
1.3573 |
0.0000 |
|
0.4990 |
-1.8159 |
0.0000 |
| C5 |
-1.0469 |
2.8759 |
0.0000 |
|
1.9361 |
-2.3702 |
0.0000 |
| H6 |
0.8644 |
-3.1827 |
0.0000 |
|
-2.2931 |
2.3703 |
0.0000 |
| H7 |
-0.8319 |
-1.2655 |
0.8899 |
|
-1.5129 |
-0.0678 |
0.8899 |
| H8 |
-0.8319 |
-1.2655 |
-0.8899 |
|
-1.5129 |
-0.0678 |
-0.8899 |
| H9 |
0.5974 |
0.7996 |
-0.8811 |
|
0.9926 |
0.1045 |
-0.8811 |
| H10 |
0.5974 |
0.7996 |
0.8811 |
|
0.9926 |
0.1045 |
0.8811 |
| H11 |
-1.9033 |
1.0865 |
0.8802 |
|
-0.0395 |
-2.1912 |
0.8802 |
| H12 |
-1.9033 |
1.0865 |
-0.8802 |
|
-0.0395 |
-2.1912 |
-0.8802 |
| H13 |
-1.9874 |
3.4358 |
0.0000 |
|
1.9364 |
-3.4649 |
0.0000 |
| H14 |
-0.4753 |
3.1740 |
0.8859 |
|
2.4846 |
-2.0315 |
0.8859 |
| H15 |
-0.4753 |
3.1740 |
-0.8859 |
|
2.4846 |
-2.0315 |
-0.8859 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| S1 |
| 1.9016 |
2.8106 |
4.2323 |
5.3693 |
1.3707 |
2.4715 |
2.4715 |
2.9579 |
2.9579 |
4.5342 |
4.5342 |
6.3212 |
5.4872 |
5.4872 |
| C2 |
1.9016 |
|
1.5327 |
2.5495 |
3.9265 |
2.4845 |
1.0911 |
1.0911 |
2.1625 |
2.1625 |
2.7710 |
2.7710 |
4.7311 |
4.2459 |
4.2459 |
| C3 |
2.8106 |
1.5327 |
|
1.5429 |
2.5645 |
3.8167 |
2.1738 |
2.1738 |
1.0969 |
1.0969 |
2.1683 |
2.1683 |
3.5165 |
2.8242 |
2.8242 |
| C4 |
4.2323 |
2.5495 |
1.5429 |
|
1.5404 |
5.0319 |
2.8099 |
2.8099 |
2.1697 |
2.1697 |
1.0980 |
1.0980 |
2.1875 |
2.1849 |
2.1849 |
| C5 |
5.3693 |
3.9265 |
2.5645 |
1.5404 |
| 6.3529 |
4.2414 |
4.2414 |
2.7912 |
2.7912 |
2.1703 |
2.1703 |
1.0946 |
1.0956 |
1.0956 |
| H6 |
1.3707 |
2.4845 |
3.8167 |
5.0319 |
6.3529 |
| 2.7102 |
2.7102 |
4.0873 |
4.0873 |
5.1634 |
5.1634 |
7.2068 |
6.5564 |
6.5564 |
| H7 |
2.4715 |
1.0911 |
2.1738 |
2.8099 |
4.2414 |
2.7102 |
| 1.7799 |
3.0731 |
2.5115 |
2.5846 |
3.1326 |
4.9224 |
4.4538 |
4.7948 |
| H8 |
2.4715 |
1.0911 |
2.1738 |
2.8099 |
4.2414 |
2.7102 |
1.7799 |
| 2.5115 |
3.0731 |
3.1326 |
2.5846 |
4.9224 |
4.7948 |
4.4538 |
| H9 |
2.9579 |
2.1625 |
1.0969 |
2.1697 |
2.7912 |
4.0873 |
3.0731 |
2.5115 |
| 1.7621 |
3.0721 |
2.5171 |
3.7957 |
3.1481 |
2.6055 |
| H10 |
2.9579 |
2.1625 |
1.0969 |
2.1697 |
2.7912 |
4.0873 |
2.5115 |
3.0731 |
1.7621 |
| 2.5171 |
3.0721 |
3.7957 |
2.6055 |
3.1481 |
| H11 |
4.5342 |
2.7710 |
2.1683 |
1.0980 |
2.1703 |
5.1634 |
2.5846 |
3.1326 |
3.0721 |
2.5171 |
| 1.7604 |
2.5102 |
2.5292 |
3.0848 |
| H12 |
4.5342 |
2.7710 |
2.1683 |
1.0980 |
2.1703 |
5.1634 |
3.1326 |
2.5846 |
2.5171 |
3.0721 |
1.7604 |
| 2.5102 |
3.0848 |
2.5292 |
| H13 |
6.3212 |
4.7311 |
3.5165 |
2.1875 |
1.0946 |
7.2068 |
4.9224 |
4.9224 |
3.7957 |
3.7957 |
2.5102 |
2.5102 |
| 1.7720 |
1.7720 |
| H14 |
5.4872 |
4.2459 |
2.8242 |
2.1849 |
1.0956 |
6.5564 |
4.4538 |
4.7948 |
3.1481 |
2.6055 |
2.5292 |
3.0848 |
1.7720 |
| 1.7719 |
| H15 |
5.4872 |
4.2459 |
2.8242 |
2.1849 |
1.0956 |
6.5564 |
4.7948 |
4.4538 |
2.6055 |
3.1481 |
3.0848 |
2.5292 |
1.7720 |
1.7719 |
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Maximum atom distance is 7.2068Å
between atoms H6 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C3 |
109.378 |
|
C2 |
C3 |
C4 |
111.983 |
|
C3 |
C4 |
C5 |
112.555 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H7 |
108.281 |
|
S1 |
C2 |
H8 |
108.281 |
|
C2 |
S1 |
H6 |
97.470 |
|
C2 |
C3 |
H9 |
109.529 |
|
C2 |
C3 |
H10 |
109.529 |
|
C3 |
C2 |
H7 |
110.763 |
|
C3 |
C2 |
H8 |
110.763 |
|
C3 |
C4 |
H11 |
109.223 |
|
C3 |
C4 |
H12 |
109.223 |
|
C4 |
C3 |
H9 |
109.396 |
|
C4 |
C3 |
H10 |
109.396 |
|
C4 |
C5 |
H13 |
111.105 |
|
C4 |
C5 |
H14 |
110.839 |
|
C4 |
C5 |
H15 |
110.839 |
|
C5 |
C4 |
H11 |
109.545 |
|
C5 |
C4 |
H12 |
109.545 |
|
H7 |
C2 |
H8 |
109.304 |
|
H9 |
C3 |
H10 |
106.874 |
|
H11 |
C4 |
H12 |
106.570 |
|
H13 |
C5 |
H14 |
108.004 |
|
H13 |
C5 |
H15 |
108.004 |
|
H14 |
C5 |
H15 |
107.921 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.