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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 CH3CSCH3 (Thioacetone)
1A1 C2V
1910171554
InChI=1S/C3H6S/c1-3(2)4/h1-2H3 INChIKey=JTNXQVCPQMQLHK-UHFFFAOYSA-N
HSEh1PBE/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.2560 |
|
-0.2560 |
0.0000 |
0.0000 |
| S2 |
0.0000 |
0.0000 |
1.3760 |
|
1.3760 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2638 |
-1.0623 |
|
-1.0623 |
1.2638 |
0.0000 |
| C4 |
0.0000 |
-1.2638 |
-1.0623 |
|
-1.0623 |
-1.2638 |
0.0000 |
| H5 |
0.0000 |
2.1491 |
-0.4267 |
|
-0.4267 |
2.1491 |
0.0000 |
| H6 |
0.0000 |
-2.1491 |
-0.4267 |
|
-0.4267 |
-2.1491 |
0.0000 |
| H7 |
0.8788 |
1.2877 |
-1.7199 |
|
-1.7199 |
1.2877 |
0.8788 |
| H8 |
-0.8788 |
1.2877 |
-1.7199 |
|
-1.7199 |
1.2877 |
-0.8788 |
| H9 |
-0.8788 |
-1.2877 |
-1.7199 |
|
-1.7199 |
-1.2877 |
-0.8788 |
| H10 |
0.8788 |
-1.2877 |
-1.7199 |
|
-1.7199 |
-1.2877 |
0.8788 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 1.6320 |
1.4991 |
1.4991 |
2.1558 |
2.1558 |
2.1385 |
2.1385 |
2.1385 |
2.1385 |
| S2 |
1.6320 |
| 2.7463 |
2.7463 |
2.8050 |
2.8050 |
3.4662 |
3.4662 |
3.4662 |
3.4662 |
| C3 |
1.4991 |
2.7463 |
| 2.5276 |
1.0898 |
3.4716 |
1.0978 |
1.0978 |
2.7775 |
2.7775 |
| C4 |
1.4991 |
2.7463 |
2.5276 |
| 3.4716 |
1.0898 |
2.7775 |
2.7775 |
1.0978 |
1.0978 |
| H5 |
2.1558 |
2.8050 |
1.0898 |
3.4716 |
| 4.2982 |
1.7851 |
1.7851 |
3.7757 |
3.7757 |
| H6 |
2.1558 |
2.8050 |
3.4716 |
1.0898 |
4.2982 |
| 3.7757 |
3.7757 |
1.7851 |
1.7851 |
| H7 |
2.1385 |
3.4662 |
1.0978 |
2.7775 |
1.7851 |
3.7757 |
| 1.7575 |
3.1179 |
2.5753 |
| H8 |
2.1385 |
3.4662 |
1.0978 |
2.7775 |
1.7851 |
3.7757 |
1.7575 |
| 2.5753 |
3.1179 |
| H9 |
2.1385 |
3.4662 |
2.7775 |
1.0978 |
3.7757 |
1.7851 |
3.1179 |
2.5753 |
| 1.7575 |
| H10 |
2.1385 |
3.4662 |
2.7775 |
1.0978 |
3.7757 |
1.7851 |
2.5753 |
3.1179 |
1.7575 |
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Maximum atom distance is 4.2982Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
122.537 |
|
S2 |
C1 |
C4 |
122.537 |
|
C3 |
C1 |
C4 |
114.925 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
111.786 |
|
C1 |
C3 |
H7 |
109.908 |
|
C1 |
C3 |
H8 |
109.908 |
|
C1 |
C4 |
H6 |
111.786 |
|
C1 |
C4 |
H9 |
109.908 |
|
C1 |
C4 |
H10 |
109.908 |
|
H5 |
C3 |
H7 |
109.372 |
|
H5 |
C3 |
H8 |
109.372 |
|
H6 |
C4 |
H9 |
109.372 |
|
H6 |
C4 |
H10 |
109.372 |
|
H7 |
C3 |
H8 |
106.344 |
|
H9 |
C4 |
H10 |
106.344 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.