|
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
CCD/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
1.3913 |
-1.8460 |
0.0000 |
|
-0.9411 |
2.1114 |
0.0000 |
| C2 |
-0.2219 |
-0.9862 |
0.0000 |
|
-0.9703 |
0.2835 |
0.0000 |
| C3 |
0.0000 |
0.5236 |
0.0000 |
|
0.4581 |
-0.2536 |
0.0000 |
| C4 |
-1.3154 |
1.3030 |
0.0000 |
|
0.5028 |
-1.7819 |
0.0000 |
| C5 |
-1.1001 |
2.8150 |
0.0000 |
|
1.9299 |
-2.3259 |
0.0000 |
| H6 |
0.8995 |
-3.0862 |
0.0000 |
|
-2.2643 |
2.2818 |
0.0000 |
| H7 |
-0.7897 |
-1.2771 |
0.8835 |
|
-1.4998 |
-0.0723 |
0.8835 |
| H8 |
-0.7897 |
-1.2771 |
-0.8835 |
|
-1.4998 |
-0.0723 |
-0.8835 |
| H9 |
0.5894 |
0.8036 |
-0.8773 |
|
0.9885 |
0.1264 |
-0.8773 |
| H10 |
0.5894 |
0.8036 |
0.8773 |
|
0.9885 |
0.1264 |
0.8773 |
| H11 |
-1.9042 |
1.0163 |
0.8759 |
|
-0.0332 |
-2.1581 |
0.8759 |
| H12 |
-1.9042 |
1.0163 |
-0.8759 |
|
-0.0332 |
-2.1581 |
-0.8759 |
| H13 |
-2.0502 |
3.3492 |
0.0000 |
|
1.9371 |
-3.4159 |
0.0000 |
| H14 |
-0.5385 |
3.1277 |
0.8815 |
|
2.4755 |
-1.9861 |
0.8815 |
| H15 |
-0.5385 |
3.1277 |
-0.8815 |
|
2.4755 |
-1.9861 |
-0.8815 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| S1 |
| 1.8280 |
2.7479 |
4.1524 |
5.2851 |
1.3341 |
2.4209 |
2.4209 |
2.9040 |
2.9040 |
4.4520 |
4.4520 |
6.2317 |
5.4074 |
5.4074 |
| C2 |
1.8280 |
|
1.5260 |
2.5369 |
3.9013 |
2.3807 |
1.0897 |
1.0897 |
2.1520 |
2.1520 |
2.7581 |
2.7581 |
4.7051 |
4.2192 |
4.2192 |
| C3 |
2.7479 |
1.5260 |
|
1.5289 |
2.5418 |
3.7202 |
2.1556 |
2.1556 |
1.0934 |
1.0934 |
2.1531 |
2.1531 |
3.4910 |
2.8015 |
2.8015 |
| C4 |
4.1524 |
2.5369 |
1.5289 |
|
1.5273 |
4.9164 |
2.7773 |
2.7773 |
2.1557 |
2.1557 |
1.0936 |
1.0936 |
2.1741 |
2.1703 |
2.1703 |
| C5 |
5.2851 |
3.9013 |
2.5418 |
1.5273 |
| 6.2308 |
4.1978 |
4.1978 |
2.7694 |
2.7694 |
2.1562 |
2.1562 |
1.0900 |
1.0910 |
1.0910 |
| H6 |
1.3341 |
2.3807 |
3.7202 |
4.9164 |
6.2308 |
| 2.6281 |
2.6281 |
3.9996 |
3.9996 |
5.0456 |
5.0456 |
7.0792 |
6.4388 |
6.4388 |
| H7 |
2.4209 |
1.0897 |
2.1556 |
2.7773 |
4.1978 |
2.6281 |
| 1.7669 |
3.0547 |
2.4962 |
2.5498 |
3.0979 |
4.8756 |
4.4120 |
4.7519 |
| H8 |
2.4209 |
1.0897 |
2.1556 |
2.7773 |
4.1978 |
2.6281 |
1.7669 |
| 2.4962 |
3.0547 |
3.0979 |
2.5498 |
4.8756 |
4.7519 |
4.4120 |
| H9 |
2.9040 |
2.1520 |
1.0934 |
2.1557 |
2.7694 |
3.9996 |
3.0547 |
2.4962 |
| 1.7546 |
3.0556 |
2.5026 |
3.7705 |
3.1252 |
2.5834 |
| H10 |
2.9040 |
2.1520 |
1.0934 |
2.1557 |
2.7694 |
3.9996 |
2.4962 |
3.0547 |
1.7546 |
| 2.5026 |
3.0556 |
3.7705 |
2.5834 |
3.1252 |
| H11 |
4.4520 |
2.7581 |
2.1531 |
1.0936 |
2.1562 |
5.0456 |
2.5498 |
3.0979 |
3.0556 |
2.5026 |
| 1.7518 |
2.4962 |
2.5146 |
3.0679 |
| H12 |
4.4520 |
2.7581 |
2.1531 |
1.0936 |
2.1562 |
5.0456 |
3.0979 |
2.5498 |
2.5026 |
3.0556 |
1.7518 |
| 2.4962 |
3.0679 |
2.5146 |
| H13 |
6.2317 |
4.7051 |
3.4910 |
2.1741 |
1.0900 |
7.0792 |
4.8756 |
4.8756 |
3.7705 |
3.7705 |
2.4962 |
2.4962 |
| 1.7639 |
1.7639 |
| H14 |
5.4074 |
4.2192 |
2.8015 |
2.1703 |
1.0910 |
6.4388 |
4.4120 |
4.7519 |
3.1252 |
2.5834 |
2.5146 |
3.0679 |
1.7639 |
| 1.7631 |
| H15 |
5.4074 |
4.2192 |
2.8015 |
2.1703 |
1.0910 |
6.4388 |
4.7519 |
4.4120 |
2.5834 |
3.1252 |
3.0679 |
2.5146 |
1.7639 |
1.7631 |
|
Maximum atom distance is 7.0792Å
between atoms H6 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
C3 |
109.697 |
|
C2 |
C3 |
C4 |
112.286 |
|
C3 |
C4 |
C5 |
112.543 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H7 |
109.527 |
|
S1 |
C2 |
H8 |
109.527 |
|
C2 |
S1 |
H6 |
96.429 |
|
C2 |
C3 |
H9 |
109.376 |
|
C2 |
C3 |
H10 |
109.376 |
|
C3 |
C2 |
H7 |
109.869 |
|
C3 |
C2 |
H8 |
109.869 |
|
C3 |
C4 |
H11 |
109.241 |
|
C3 |
C4 |
H12 |
109.241 |
|
C4 |
C3 |
H9 |
109.464 |
|
C4 |
C3 |
H10 |
109.464 |
|
C4 |
C5 |
H13 |
111.242 |
|
C4 |
C5 |
H14 |
110.877 |
|
C4 |
C5 |
H15 |
110.877 |
|
C5 |
C4 |
H11 |
109.599 |
|
C5 |
C4 |
H12 |
109.599 |
|
H7 |
C2 |
H8 |
108.331 |
|
H9 |
C3 |
H10 |
106.717 |
|
H11 |
C4 |
H12 |
106.430 |
|
H13 |
C5 |
H14 |
107.949 |
|
H13 |
C5 |
H15 |
107.949 |
|
H14 |
C5 |
H15 |
107.805 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.