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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
MP2=FULL/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.2522 |
|
-0.2522 |
0.0000 |
0.0000 |
| S2 |
0.0000 |
0.0000 |
1.3747 |
|
1.3747 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2653 |
-1.0638 |
|
-1.0638 |
1.2653 |
0.0000 |
| C4 |
0.0000 |
-1.2653 |
-1.0638 |
|
-1.0638 |
-1.2653 |
0.0000 |
| H5 |
0.0000 |
2.1483 |
-0.4252 |
|
-0.4252 |
2.1483 |
0.0000 |
| H6 |
0.0000 |
-2.1483 |
-0.4252 |
|
-0.4252 |
-2.1483 |
0.0000 |
| H7 |
0.8804 |
1.2908 |
-1.7163 |
|
-1.7163 |
1.2908 |
0.8804 |
| H8 |
-0.8804 |
1.2908 |
-1.7163 |
|
-1.7163 |
1.2908 |
-0.8804 |
| H9 |
-0.8804 |
-1.2908 |
-1.7163 |
|
-1.7163 |
-1.2908 |
-0.8804 |
| H10 |
0.8804 |
-1.2908 |
-1.7163 |
|
-1.7163 |
-1.2908 |
0.8804 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 1.6269 |
1.5032 |
1.5032 |
2.1552 |
2.1552 |
2.1413 |
2.1413 |
2.1413 |
2.1413 |
| S2 |
1.6269 |
| 2.7473 |
2.7473 |
2.8027 |
2.8027 |
3.4635 |
3.4635 |
3.4635 |
3.4635 |
| C3 |
1.5032 |
2.7473 |
| 2.5306 |
1.0897 |
3.4728 |
1.0961 |
1.0961 |
2.7811 |
2.7811 |
| C4 |
1.5032 |
2.7473 |
2.5306 |
| 3.4728 |
1.0897 |
2.7811 |
2.7811 |
1.0961 |
1.0961 |
| H5 |
2.1552 |
2.8027 |
1.0897 |
3.4728 |
| 4.2966 |
1.7825 |
1.7825 |
3.7775 |
3.7775 |
| H6 |
2.1552 |
2.8027 |
3.4728 |
1.0897 |
4.2966 |
| 3.7775 |
3.7775 |
1.7825 |
1.7825 |
| H7 |
2.1413 |
3.4635 |
1.0961 |
2.7811 |
1.7825 |
3.7775 |
| 1.7608 |
3.1249 |
2.5816 |
| H8 |
2.1413 |
3.4635 |
1.0961 |
2.7811 |
1.7825 |
3.7775 |
1.7608 |
| 2.5816 |
3.1249 |
| H9 |
2.1413 |
3.4635 |
2.7811 |
1.0961 |
3.7775 |
1.7825 |
3.1249 |
2.5816 |
| 1.7608 |
| H10 |
2.1413 |
3.4635 |
2.7811 |
1.0961 |
3.7775 |
1.7825 |
2.5816 |
3.1249 |
1.7608 |
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Maximum atom distance is 4.2966Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
122.679 |
|
S2 |
C1 |
C4 |
122.679 |
|
C3 |
C1 |
C4 |
114.642 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
111.445 |
|
C1 |
C3 |
H7 |
109.937 |
|
C1 |
C3 |
H8 |
109.937 |
|
C1 |
C4 |
H6 |
111.445 |
|
C1 |
C4 |
H9 |
109.937 |
|
C1 |
C4 |
H10 |
109.937 |
|
H5 |
C3 |
H7 |
109.269 |
|
H5 |
C3 |
H8 |
109.269 |
|
H6 |
C4 |
H9 |
109.269 |
|
H6 |
C4 |
H10 |
109.269 |
|
H7 |
C3 |
H8 |
106.872 |
|
H9 |
C4 |
H10 |
106.872 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.