|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C4H9SH (1-Butanethiol)
1A' CS
1910171554
InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3 INChIKey=WQAQPCDUOCURKW-UHFFFAOYSA-N
B3PW91/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
1.3828 |
-1.8471 |
0.0000 |
|
-0.9244 |
2.1142 |
0.0000 |
| C2 |
-0.2311 |
-0.9889 |
0.0000 |
|
-0.9742 |
0.2869 |
0.0000 |
| C3 |
0.0000 |
0.5187 |
0.0000 |
|
0.4512 |
-0.2559 |
0.0000 |
| C4 |
-1.3088 |
1.3099 |
0.0000 |
|
0.4936 |
-1.7847 |
0.0000 |
| C5 |
-1.0847 |
2.8199 |
0.0000 |
|
1.9176 |
-2.3349 |
0.0000 |
| H6 |
0.9038 |
-3.1034 |
0.0000 |
|
-2.2534 |
2.3173 |
0.0000 |
| H7 |
-0.7955 |
-1.2885 |
0.8879 |
|
-1.5133 |
-0.0562 |
0.8879 |
| H8 |
-0.7955 |
-1.2885 |
-0.8879 |
|
-1.5133 |
-0.0562 |
-0.8879 |
| H9 |
0.5971 |
0.7944 |
-0.8788 |
|
0.9856 |
0.1274 |
-0.8788 |
| H10 |
0.5971 |
0.7944 |
0.8788 |
|
0.9856 |
0.1274 |
0.8788 |
| H11 |
-1.9048 |
1.0263 |
0.8775 |
|
-0.0471 |
-2.1632 |
0.8775 |
| H12 |
-1.9048 |
1.0263 |
-0.8775 |
|
-0.0471 |
-2.1632 |
-0.8775 |
| H13 |
-2.0349 |
3.3628 |
0.0000 |
|
1.9210 |
-3.4292 |
0.0000 |
| H14 |
-0.5199 |
3.1364 |
0.8837 |
|
2.4715 |
-1.9997 |
0.8837 |
| H15 |
-0.5199 |
3.1364 |
-0.8837 |
|
2.4715 |
-1.9997 |
-0.8837 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| S1 |
| 1.8279 |
2.7403 |
4.1487 |
5.2792 |
1.3445 |
2.4177 |
2.4177 |
2.8926 |
2.8926 |
4.4537 |
4.4537 |
6.2309 |
5.4072 |
5.4072 |
| C2 |
1.8279 |
|
1.5252 |
2.5389 |
3.9034 |
2.3998 |
1.0939 |
1.0939 |
2.1537 |
2.1537 |
2.7627 |
2.7627 |
4.7108 |
4.2288 |
4.2288 |
| C3 |
2.7403 |
1.5252 |
|
1.5294 |
2.5441 |
3.7332 |
2.1650 |
2.1650 |
1.0976 |
1.0976 |
2.1578 |
2.1578 |
3.4971 |
2.8114 |
2.8114 |
| C4 |
4.1487 |
2.5389 |
1.5294 |
|
1.5266 |
4.9369 |
2.7935 |
2.7935 |
2.1611 |
2.1611 |
1.0980 |
1.0980 |
2.1776 |
2.1770 |
2.1770 |
| C5 |
5.2792 |
3.9034 |
2.5441 |
1.5266 |
| 6.2482 |
4.2133 |
4.2133 |
2.7756 |
2.7756 |
2.1586 |
2.1586 |
1.0943 |
1.0955 |
1.0955 |
| H6 |
1.3445 |
2.3998 |
3.7332 |
4.9369 |
6.2482 |
| 2.6400 |
2.6400 |
4.0074 |
4.0074 |
5.0708 |
5.0708 |
7.1027 |
6.4609 |
6.4609 |
| H7 |
2.4177 |
1.0939 |
2.1650 |
2.7935 |
4.2133 |
2.6400 |
| 1.7758 |
3.0658 |
2.5056 |
2.5670 |
3.1154 |
4.8948 |
4.4335 |
4.7744 |
| H8 |
2.4177 |
1.0939 |
2.1650 |
2.7935 |
4.2133 |
2.6400 |
1.7758 |
| 2.5056 |
3.0658 |
3.1154 |
2.5670 |
4.8948 |
4.7744 |
4.4335 |
| H9 |
2.8926 |
2.1537 |
1.0976 |
2.1611 |
2.7756 |
4.0074 |
3.0658 |
2.5056 |
| 1.7576 |
3.0656 |
2.5126 |
3.7811 |
3.1368 |
2.5948 |
| H10 |
2.8926 |
2.1537 |
1.0976 |
2.1611 |
2.7756 |
4.0074 |
2.5056 |
3.0658 |
1.7576 |
| 2.5126 |
3.0656 |
3.7811 |
2.5948 |
3.1368 |
| H11 |
4.4537 |
2.7627 |
2.1578 |
1.0980 |
2.1586 |
5.0708 |
2.5670 |
3.1154 |
3.0656 |
2.5126 |
| 1.7550 |
2.4992 |
2.5240 |
3.0777 |
| H12 |
4.4537 |
2.7627 |
2.1578 |
1.0980 |
2.1586 |
5.0708 |
3.1154 |
2.5670 |
2.5126 |
3.0656 |
1.7550 |
| 2.4992 |
3.0777 |
2.5240 |
| H13 |
6.2309 |
4.7108 |
3.4971 |
2.1776 |
1.0943 |
7.1027 |
4.8948 |
4.8948 |
3.7811 |
3.7811 |
2.4992 |
2.4992 |
| 1.7685 |
1.7685 |
| H14 |
5.4072 |
4.2288 |
2.8114 |
2.1770 |
1.0955 |
6.4609 |
4.4335 |
4.7744 |
3.1368 |
2.5948 |
2.5240 |
3.0777 |
1.7685 |
| 1.7674 |
| H15 |
5.4072 |
4.2288 |
2.8114 |
2.1770 |
1.0955 |
6.4609 |
4.7744 |
4.4335 |
2.5948 |
3.1368 |
3.0777 |
2.5240 |
1.7685 |
1.7674 |
|
Maximum atom distance is 7.1027Å
between atoms H6 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C3 |
109.287 |
|
C2 |
C3 |
C4 |
112.439 |
|
C3 |
C4 |
C5 |
112.714 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H7 |
109.085 |
|
S1 |
C2 |
H8 |
109.085 |
|
C2 |
S1 |
H6 |
97.129 |
|
C2 |
C3 |
H9 |
109.310 |
|
C2 |
C3 |
H10 |
109.310 |
|
C3 |
C2 |
H7 |
110.419 |
|
C3 |
C2 |
H8 |
110.419 |
|
C3 |
C4 |
H11 |
109.325 |
|
C3 |
C4 |
H12 |
109.325 |
|
C4 |
C3 |
H9 |
109.608 |
|
C4 |
C3 |
H10 |
109.608 |
|
C4 |
C5 |
H13 |
111.301 |
|
C4 |
C5 |
H14 |
111.188 |
|
C4 |
C5 |
H15 |
111.188 |
|
C5 |
C4 |
H11 |
109.579 |
|
C5 |
C4 |
H12 |
109.579 |
|
H7 |
C2 |
H8 |
108.518 |
|
H9 |
C3 |
H10 |
106.381 |
|
H11 |
C4 |
H12 |
106.104 |
|
H13 |
C5 |
H14 |
107.719 |
|
H13 |
C5 |
H15 |
107.719 |
|
H14 |
C5 |
H15 |
107.545 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.