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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
PBEPBEultrafine/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 |
-0.2605 |
|
-0.2605 |
0.0000 |
0.0000 |
| S2 |
0.0000 |
0.0000 |
1.3873 |
|
1.3873 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2725 |
-1.0696 |
|
-1.0696 |
1.2725 |
0.0000 |
| C4 |
0.0000 |
-1.2725 |
-1.0696 |
|
-1.0696 |
-1.2725 |
0.0000 |
| H5 |
0.0000 |
2.1648 |
-0.4289 |
|
-0.4289 |
2.1648 |
0.0000 |
| H6 |
0.0000 |
-2.1648 |
-0.4289 |
|
-0.4289 |
-2.1648 |
0.0000 |
| H7 |
0.8843 |
1.3006 |
-1.7354 |
|
-1.7354 |
1.3006 |
0.8843 |
| H8 |
-0.8843 |
1.3006 |
-1.7354 |
|
-1.7354 |
1.3006 |
-0.8843 |
| H9 |
-0.8843 |
-1.3006 |
-1.7354 |
|
-1.7354 |
-1.3006 |
-0.8843 |
| H10 |
0.8843 |
-1.3006 |
-1.7354 |
|
-1.7354 |
-1.3006 |
0.8843 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 1.6478 |
1.5080 |
1.5080 |
2.1713 |
2.1713 |
2.1561 |
2.1561 |
2.1561 |
2.1561 |
| S2 |
1.6478 |
| 2.7669 |
2.7669 |
2.8258 |
2.8258 |
3.4964 |
3.4964 |
3.4964 |
3.4964 |
| C3 |
1.5080 |
2.7669 |
| 2.5450 |
1.0985 |
3.4965 |
1.1073 |
1.1073 |
2.8011 |
2.8011 |
| C4 |
1.5080 |
2.7669 |
2.5450 |
| 3.4965 |
1.0985 |
2.8011 |
2.8011 |
1.1073 |
1.1073 |
| H5 |
2.1713 |
2.8258 |
1.0985 |
3.4965 |
| 4.3296 |
1.7988 |
1.7988 |
3.8076 |
3.8076 |
| H6 |
2.1713 |
2.8258 |
3.4965 |
1.0985 |
4.3296 |
| 3.8076 |
3.8076 |
1.7988 |
1.7988 |
| H7 |
2.1561 |
3.4964 |
1.1073 |
2.8011 |
1.7988 |
3.8076 |
| 1.7687 |
3.1456 |
2.6012 |
| H8 |
2.1561 |
3.4964 |
1.1073 |
2.8011 |
1.7988 |
3.8076 |
1.7687 |
| 2.6012 |
3.1456 |
| H9 |
2.1561 |
3.4964 |
2.8011 |
1.1073 |
3.8076 |
1.7988 |
3.1456 |
2.6012 |
| 1.7687 |
| H10 |
2.1561 |
3.4964 |
2.8011 |
1.1073 |
3.8076 |
1.7988 |
2.6012 |
3.1456 |
1.7687 |
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Maximum atom distance is 4.3296Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
122.451 |
|
S2 |
C1 |
C4 |
122.451 |
|
C3 |
C1 |
C4 |
115.098 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
111.868 |
|
C1 |
C3 |
H7 |
110.123 |
|
C1 |
C3 |
H8 |
110.123 |
|
C1 |
C4 |
H6 |
111.868 |
|
C1 |
C4 |
H9 |
110.123 |
|
C1 |
C4 |
H10 |
110.123 |
|
H5 |
C3 |
H7 |
109.273 |
|
H5 |
C3 |
H8 |
109.273 |
|
H6 |
C4 |
H9 |
109.273 |
|
H6 |
C4 |
H10 |
109.273 |
|
H7 |
C3 |
H8 |
106.005 |
|
H9 |
C4 |
H10 |
106.005 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.