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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 CH3CHSHCH3 (2-Propanethiol)
1A' CS
1910171554
InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3 INChIKey=KJRCEJOSASVSRA-UHFFFAOYSA-N
MP2/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5731 |
0.0000 |
|
0.0000 |
0.0000 |
0.5731 |
| S2 |
-0.9897 |
-0.9853 |
0.0000 |
|
0.6836 |
-0.7157 |
-0.9853 |
| H3 |
-0.7794 |
1.3550 |
0.0000 |
|
0.5383 |
-0.5636 |
1.3550 |
| H4 |
0.0766 |
-1.8193 |
0.0000 |
|
-0.0529 |
0.0554 |
-1.8193 |
| C5 |
0.8453 |
0.7003 |
1.2692 |
|
0.3340 |
1.4879 |
0.7003 |
| C6 |
0.8453 |
0.7003 |
-1.2692 |
|
-1.5017 |
-0.2653 |
0.7003 |
| H7 |
1.6029 |
-0.1004 |
1.3050 |
|
-0.1634 |
2.0605 |
-0.1004 |
| H8 |
1.6029 |
-0.1004 |
-1.3050 |
|
-2.0509 |
0.2578 |
-0.1004 |
| H9 |
1.3719 |
1.6698 |
1.2822 |
|
-0.0203 |
1.8777 |
1.6698 |
| H10 |
0.2226 |
0.6236 |
2.1722 |
|
1.4171 |
1.6613 |
0.6236 |
| H11 |
0.2226 |
0.6236 |
-2.1722 |
|
-1.7246 |
-1.3393 |
0.6236 |
| H12 |
1.3719 |
1.6698 |
-1.2822 |
|
-1.8747 |
0.1065 |
1.6698 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
H3 |
H4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 1.8461 |
1.1040 |
2.3936 |
1.5303 |
1.5303 |
2.1740 |
2.1740 |
2.1746 |
2.1842 |
2.1842 |
2.1746 |
| S2 |
1.8461 |
| 2.3497 |
1.3538 |
2.7963 |
2.7963 |
3.0345 |
3.0345 |
3.7776 |
2.9625 |
2.9625 |
3.7776 |
| H3 |
1.1040 |
2.3497 |
| 3.2877 |
2.1631 |
2.1631 |
3.0817 |
3.0817 |
2.5241 |
2.5015 |
2.5015 |
2.5241 |
| H4 |
2.3936 |
1.3538 |
3.2877 |
| 2.9241 |
2.9241 |
2.6434 |
2.6434 |
3.9365 |
3.2723 |
3.2723 |
3.9365 |
| C5 |
1.5303 |
2.7963 |
2.1631 |
2.9241 |
| 2.5385 |
1.1029 |
2.8003 |
1.1033 |
1.0996 |
3.4982 |
2.7797 |
| C6 |
1.5303 |
2.7963 |
2.1631 |
2.9241 |
2.5385 |
| 2.8003 |
1.1029 |
2.7797 |
3.4982 |
1.0996 |
1.1033 |
| H7 |
2.1740 |
3.0345 |
3.0817 |
2.6434 |
1.1029 |
2.8003 |
| 2.6101 |
1.7853 |
1.7837 |
3.8106 |
3.1433 |
| H8 |
2.1740 |
3.0345 |
3.0817 |
2.6434 |
2.8003 |
1.1029 |
2.6101 |
| 3.1433 |
3.8106 |
1.7837 |
1.7853 |
| H9 |
2.1746 |
3.7776 |
2.5241 |
3.9365 |
1.1033 |
2.7797 |
1.7853 |
3.1433 |
| 1.7910 |
3.7879 |
2.5644 |
| H10 |
2.1842 |
2.9625 |
2.5015 |
3.2723 |
1.0996 |
3.4982 |
1.7837 |
3.8106 |
1.7910 |
| 4.3444 |
3.7879 |
| H11 |
2.1842 |
2.9625 |
2.5015 |
3.2723 |
3.4982 |
1.0996 |
3.8106 |
1.7837 |
3.7879 |
4.3444 |
| 1.7910 |
| H12 |
2.1746 |
3.7776 |
2.5241 |
3.9365 |
2.7797 |
1.1033 |
3.1433 |
1.7853 |
2.5644 |
3.7879 |
1.7910 |
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Maximum atom distance is 4.3444Å
between atoms H10 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C5 |
111.491 |
|
S2 |
C1 |
C6 |
111.491 |
|
C5 |
C1 |
C6 |
112.079 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S2 |
H4 |
95.612 |
|
C1 |
C5 |
H7 |
110.244 |
|
C1 |
C5 |
H9 |
110.270 |
|
C1 |
C5 |
H10 |
111.253 |
|
C1 |
C6 |
H8 |
110.244 |
|
C1 |
C6 |
H11 |
111.253 |
|
C1 |
C6 |
H12 |
110.270 |
|
S2 |
C1 |
H3 |
102.673 |
|
H3 |
C1 |
C5 |
109.334 |
|
H3 |
C1 |
C6 |
109.334 |
|
H7 |
C5 |
H9 |
108.041 |
|
H7 |
C5 |
H10 |
108.163 |
|
H8 |
C6 |
H11 |
108.163 |
|
H8 |
C6 |
H12 |
108.041 |
|
H9 |
C5 |
H10 |
108.781 |
|
H11 |
C6 |
H12 |
108.781 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.