|
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 CH3CHSHCH3 (2-Propanethiol)
1A' CS
1910171554
InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3 INChIKey=KJRCEJOSASVSRA-UHFFFAOYSA-N
B3LYP/3-21G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5769 |
0.0000 |
|
0.0000 |
-0.0000 |
0.5769 |
| S2 |
-1.0010 |
-0.9865 |
0.0000 |
|
-0.6919 |
0.7234 |
-0.9865 |
| H3 |
-0.7633 |
1.3635 |
0.0000 |
|
-0.5276 |
0.5516 |
1.3635 |
| H4 |
0.0587 |
-1.8232 |
0.0000 |
|
0.0405 |
-0.0424 |
-1.8232 |
| C5 |
0.8563 |
0.6998 |
1.2750 |
|
1.5133 |
0.2625 |
0.6998 |
| C6 |
0.8563 |
0.6998 |
-1.2750 |
|
-0.3294 |
-1.5001 |
0.6998 |
| H7 |
1.6195 |
-0.0870 |
1.2955 |
|
2.0556 |
-0.2748 |
-0.0870 |
| H8 |
1.6195 |
-0.0870 |
-1.2955 |
|
0.1832 |
-2.0658 |
-0.0870 |
| H9 |
1.3650 |
1.6719 |
1.2918 |
|
1.8770 |
-0.0934 |
1.6719 |
| H10 |
0.2377 |
0.6078 |
2.1719 |
|
1.7338 |
1.3295 |
0.6078 |
| H11 |
0.2377 |
0.6078 |
-2.1719 |
|
-1.4052 |
-1.6730 |
0.6078 |
| H12 |
1.3650 |
1.6719 |
-1.2918 |
|
0.0100 |
-1.8793 |
1.6719 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 1.8564 |
1.0960 |
2.4008 |
1.5408 |
1.5408 |
2.1776 |
2.1776 |
2.1751 |
2.1850 |
2.1850 |
2.1751 |
| S2 |
1.8564 |
| 2.3620 |
1.3501 |
2.8141 |
2.8141 |
3.0585 |
3.0585 |
3.7860 |
2.9653 |
2.9653 |
3.7860 |
| H3 |
1.0960 |
2.3620 |
| 3.2909 |
2.1655 |
2.1655 |
3.0757 |
3.0757 |
2.5087 |
2.5080 |
2.5080 |
2.5087 |
| H4 |
2.4008 |
1.3501 |
3.2909 |
| 2.9372 |
2.9372 |
2.6699 |
2.6699 |
3.9485 |
3.2648 |
3.2648 |
3.9485 |
| C5 |
1.5408 |
2.8141 |
2.1655 |
2.9372 |
| 2.5500 |
1.0963 |
2.7945 |
1.0973 |
1.0934 |
3.5031 |
2.7915 |
| C6 |
1.5408 |
2.8141 |
2.1655 |
2.9372 |
2.5500 |
| 2.7945 |
1.0963 |
2.7915 |
3.5031 |
1.0934 |
1.0973 |
| H7 |
2.1776 |
3.0585 |
3.0757 |
2.6699 |
1.0963 |
2.7945 |
| 2.5910 |
1.7772 |
1.7777 |
3.7967 |
3.1389 |
| H8 |
2.1776 |
3.0585 |
3.0757 |
2.6699 |
2.7945 |
1.0963 |
2.5910 |
| 3.1389 |
3.7967 |
1.7777 |
1.7772 |
| H9 |
2.1751 |
3.7860 |
2.5087 |
3.9485 |
1.0973 |
2.7915 |
1.7772 |
3.1389 |
| 1.7825 |
3.7948 |
2.5837 |
| H10 |
2.1850 |
2.9653 |
2.5080 |
3.2648 |
1.0934 |
3.5031 |
1.7777 |
3.7967 |
1.7825 |
| 4.3437 |
3.7948 |
| H11 |
2.1850 |
2.9653 |
2.5080 |
3.2648 |
3.5031 |
1.0934 |
3.7967 |
1.7777 |
3.7948 |
4.3437 |
| 1.7825 |
| H12 |
2.1751 |
3.7860 |
2.5087 |
3.9485 |
2.7915 |
1.0973 |
3.1389 |
1.7772 |
2.5837 |
3.7948 |
1.7825 |
|
Maximum atom distance is 4.3437Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C5 |
111.521 |
|
S2 |
C1 |
C6 |
111.521 |
|
C5 |
C1 |
C6 |
111.684 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H4 |
95.663 |
|
C1 |
C5 |
H7 |
110.190 |
|
C1 |
C5 |
H9 |
109.937 |
|
C1 |
C5 |
H10 |
110.951 |
|
C1 |
C6 |
H8 |
110.190 |
|
C1 |
C6 |
H11 |
110.951 |
|
C1 |
C6 |
H12 |
109.937 |
|
S2 |
C1 |
H3 |
103.231 |
|
H3 |
C1 |
C5 |
109.258 |
|
H3 |
C1 |
C6 |
109.258 |
|
H7 |
C5 |
H9 |
108.233 |
|
H7 |
C5 |
H10 |
108.551 |
|
H8 |
C6 |
H11 |
108.551 |
|
H8 |
C6 |
H12 |
108.233 |
|
H9 |
C5 |
H10 |
108.917 |
|
H11 |
C6 |
H12 |
108.917 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.