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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 CH3CHSHCH3 (2-Propanethiol)
1A' CS
1910171554
InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3 INChIKey=KJRCEJOSASVSRA-UHFFFAOYSA-N
B3PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5650 |
0.0000 |
|
0.0000 |
0.0000 |
0.5650 |
| S2 |
-0.9776 |
-0.9972 |
0.0000 |
|
0.6908 |
-0.6917 |
-0.9972 |
| H3 |
-0.7857 |
1.3313 |
0.0000 |
|
0.5552 |
-0.5559 |
1.3313 |
| H4 |
0.0814 |
-1.8344 |
0.0000 |
|
-0.0575 |
0.0576 |
-1.8344 |
| C5 |
0.8349 |
0.7128 |
1.2687 |
|
0.3077 |
1.4873 |
0.7128 |
| C6 |
0.8349 |
0.7128 |
-1.2687 |
|
-1.4877 |
-0.3057 |
0.7128 |
| H7 |
1.6123 |
-0.0596 |
1.3174 |
|
-0.2072 |
2.0717 |
-0.0596 |
| H8 |
1.6123 |
-0.0596 |
-1.3174 |
|
-2.0714 |
0.2099 |
-0.0596 |
| H9 |
1.3355 |
1.6896 |
1.2834 |
|
-0.0356 |
1.8519 |
1.6896 |
| H10 |
0.2155 |
0.6271 |
2.1661 |
|
1.3803 |
1.6831 |
0.6271 |
| H11 |
0.2155 |
0.6271 |
-2.1661 |
|
-1.6849 |
-1.3781 |
0.6271 |
| H12 |
1.3355 |
1.6896 |
-1.2834 |
|
-1.8518 |
0.0380 |
1.6896 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 1.8429 |
1.0975 |
2.4008 |
1.5259 |
1.5259 |
2.1737 |
2.1737 |
2.1669 |
2.1777 |
2.1777 |
2.1669 |
| S2 |
1.8429 |
| 2.3364 |
1.3499 |
2.7962 |
2.7962 |
3.0532 |
3.0532 |
3.7705 |
2.9587 |
2.9587 |
3.7705 |
| H3 |
1.0975 |
2.3364 |
| 3.2824 |
2.1491 |
2.1491 |
3.0693 |
3.0693 |
2.5050 |
2.4880 |
2.4880 |
2.5050 |
| H4 |
2.4008 |
1.3499 |
3.2824 |
| 2.9438 |
2.9438 |
2.6887 |
2.6887 |
3.9546 |
3.2816 |
3.2816 |
3.9546 |
| C5 |
1.5259 |
2.7962 |
2.1491 |
2.9438 |
| 2.5373 |
1.0970 |
2.8087 |
1.0977 |
1.0938 |
3.4912 |
2.7781 |
| C6 |
1.5259 |
2.7962 |
2.1491 |
2.9438 |
2.5373 |
| 2.8087 |
1.0970 |
2.7781 |
3.4912 |
1.0938 |
1.0977 |
| H7 |
2.1737 |
3.0532 |
3.0693 |
2.6887 |
1.0970 |
2.8087 |
| 2.6348 |
1.7714 |
1.7728 |
3.8154 |
3.1466 |
| H8 |
2.1737 |
3.0532 |
3.0693 |
2.6887 |
2.8087 |
1.0970 |
2.6348 |
| 3.1466 |
3.8154 |
1.7728 |
1.7714 |
| H9 |
2.1669 |
3.7705 |
2.5050 |
3.9546 |
1.0977 |
2.7781 |
1.7714 |
3.1466 |
| 1.7783 |
3.7792 |
2.5669 |
| H10 |
2.1777 |
2.9587 |
2.4880 |
3.2816 |
1.0938 |
3.4912 |
1.7728 |
3.8154 |
1.7783 |
| 4.3321 |
3.7792 |
| H11 |
2.1777 |
2.9587 |
2.4880 |
3.2816 |
3.4912 |
1.0938 |
3.8154 |
1.7728 |
3.7792 |
4.3321 |
| 1.7783 |
| H12 |
2.1669 |
3.7705 |
2.5050 |
3.9546 |
2.7781 |
1.0977 |
3.1466 |
1.7714 |
2.5669 |
3.7792 |
1.7783 |
|
Maximum atom distance is 4.3321Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C5 |
111.861 |
|
S2 |
C1 |
C6 |
111.861 |
|
C5 |
C1 |
C6 |
112.486 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H4 |
96.294 |
|
C1 |
C5 |
H7 |
110.882 |
|
C1 |
C5 |
H9 |
110.297 |
|
C1 |
C5 |
H10 |
111.388 |
|
C1 |
C6 |
H8 |
110.882 |
|
C1 |
C6 |
H11 |
111.388 |
|
C1 |
C6 |
H12 |
110.297 |
|
S2 |
C1 |
H3 |
102.248 |
|
H3 |
C1 |
C5 |
108.909 |
|
H3 |
C1 |
C6 |
108.909 |
|
H7 |
C5 |
H9 |
107.633 |
|
H7 |
C5 |
H10 |
108.040 |
|
H8 |
C6 |
H11 |
108.040 |
|
H8 |
C6 |
H12 |
107.633 |
|
H9 |
C5 |
H10 |
108.477 |
|
H11 |
C6 |
H12 |
108.477 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.