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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
B1B95/aug-cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.2596 |
|
-0.2596 |
0.0000 |
0.0000 |
| S2 |
0.0000 |
0.0000 |
1.3727 |
|
1.3727 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2639 |
-1.0586 |
|
-1.0586 |
1.2639 |
0.0000 |
| C4 |
0.0000 |
-1.2639 |
-1.0586 |
|
-1.0586 |
-1.2639 |
0.0000 |
| H5 |
0.0000 |
2.1451 |
-0.4159 |
|
-0.4159 |
2.1451 |
0.0000 |
| H6 |
0.0000 |
-2.1451 |
-0.4159 |
|
-0.4159 |
-2.1451 |
0.0000 |
| H7 |
0.8792 |
1.2882 |
-1.7177 |
|
-1.7177 |
1.2882 |
0.8792 |
| H8 |
-0.8792 |
1.2882 |
-1.7177 |
|
-1.7177 |
1.2882 |
-0.8792 |
| H9 |
-0.8792 |
-1.2882 |
-1.7177 |
|
-1.7177 |
-1.2882 |
-0.8792 |
| H10 |
0.8792 |
-1.2882 |
-1.7177 |
|
-1.7177 |
-1.2882 |
0.8792 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 1.6323 |
1.4953 |
1.4953 |
2.1508 |
2.1508 |
2.1350 |
2.1350 |
2.1350 |
2.1350 |
| S2 |
1.6323 |
| 2.7402 |
2.7402 |
2.7930 |
2.7930 |
3.4616 |
3.4616 |
3.4616 |
3.4616 |
| C3 |
1.4953 |
2.7402 |
| 2.5279 |
1.0906 |
3.4691 |
1.0991 |
1.0991 |
2.7786 |
2.7786 |
| C4 |
1.4953 |
2.7402 |
2.5279 |
| 3.4691 |
1.0906 |
2.7786 |
2.7786 |
1.0991 |
1.0991 |
| H5 |
2.1508 |
2.7930 |
1.0906 |
3.4691 |
| 4.2902 |
1.7894 |
1.7894 |
3.7756 |
3.7756 |
| H6 |
2.1508 |
2.7930 |
3.4691 |
1.0906 |
4.2902 |
| 3.7756 |
3.7756 |
1.7894 |
1.7894 |
| H7 |
2.1350 |
3.4616 |
1.0991 |
2.7786 |
1.7894 |
3.7756 |
| 1.7583 |
3.1192 |
2.5763 |
| H8 |
2.1350 |
3.4616 |
1.0991 |
2.7786 |
1.7894 |
3.7756 |
1.7583 |
| 2.5763 |
3.1192 |
| H9 |
2.1350 |
3.4616 |
2.7786 |
1.0991 |
3.7756 |
1.7894 |
3.1192 |
2.5763 |
| 1.7583 |
| H10 |
2.1350 |
3.4616 |
2.7786 |
1.0991 |
3.7756 |
1.7894 |
2.5763 |
3.1192 |
1.7583 |
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Maximum atom distance is 4.2902Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
122.298 |
|
S2 |
C1 |
C4 |
122.298 |
|
C3 |
C1 |
C4 |
115.405 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
111.598 |
|
C1 |
C3 |
H7 |
109.820 |
|
C1 |
C3 |
H8 |
109.820 |
|
C1 |
C4 |
H6 |
111.598 |
|
C1 |
C4 |
H9 |
109.820 |
|
C1 |
C4 |
H10 |
109.820 |
|
H5 |
C3 |
H7 |
109.607 |
|
H5 |
C3 |
H8 |
109.607 |
|
H6 |
C4 |
H9 |
109.607 |
|
H6 |
C4 |
H10 |
109.607 |
|
H7 |
C3 |
H8 |
106.245 |
|
H9 |
C4 |
H10 |
106.245 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.