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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
MP3/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.2498 |
|
-0.2498 |
0.0000 |
0.0000 |
| S2 |
0.0000 |
0.0000 |
1.3740 |
|
1.3740 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2680 |
-1.0641 |
|
-1.0641 |
1.2680 |
0.0000 |
| C4 |
0.0000 |
-1.2680 |
-1.0641 |
|
-1.0641 |
-1.2680 |
0.0000 |
| H5 |
0.0000 |
2.1510 |
-0.4250 |
|
-0.4250 |
2.1510 |
0.0000 |
| H6 |
0.0000 |
-2.1510 |
-0.4250 |
|
-0.4250 |
-2.1510 |
0.0000 |
| H7 |
0.8813 |
1.2920 |
-1.7167 |
|
-1.7167 |
1.2920 |
0.8813 |
| H8 |
-0.8813 |
1.2920 |
-1.7167 |
|
-1.7167 |
1.2920 |
-0.8813 |
| H9 |
-0.8813 |
-1.2920 |
-1.7167 |
|
-1.7167 |
-1.2920 |
-0.8813 |
| H10 |
0.8813 |
-1.2920 |
-1.7167 |
|
-1.7167 |
-1.2920 |
0.8813 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 1.6239 |
1.5070 |
1.5070 |
2.1581 |
2.1581 |
2.1442 |
2.1442 |
2.1442 |
2.1442 |
| S2 |
1.6239 |
| 2.7481 |
2.7481 |
2.8042 |
2.8042 |
3.4639 |
3.4639 |
3.4639 |
3.4639 |
| C3 |
1.5070 |
2.7481 |
| 2.5361 |
1.0899 |
3.4782 |
1.0969 |
1.0969 |
2.7850 |
2.7850 |
| C4 |
1.5070 |
2.7481 |
2.5361 |
| 3.4782 |
1.0899 |
2.7850 |
2.7850 |
1.0969 |
1.0969 |
| H5 |
2.1581 |
2.8042 |
1.0899 |
3.4782 |
| 4.3020 |
1.7841 |
1.7841 |
3.7814 |
3.7814 |
| H6 |
2.1581 |
2.8042 |
3.4782 |
1.0899 |
4.3020 |
| 3.7814 |
3.7814 |
1.7841 |
1.7841 |
| H7 |
2.1442 |
3.4639 |
1.0969 |
2.7850 |
1.7841 |
3.7814 |
| 1.7626 |
3.1279 |
2.5840 |
| H8 |
2.1442 |
3.4639 |
1.0969 |
2.7850 |
1.7841 |
3.7814 |
1.7626 |
| 2.5840 |
3.1279 |
| H9 |
2.1442 |
3.4639 |
2.7850 |
1.0969 |
3.7814 |
1.7841 |
3.1279 |
2.5840 |
| 1.7626 |
| H10 |
2.1442 |
3.4639 |
2.7850 |
1.0969 |
3.7814 |
1.7841 |
2.5840 |
3.1279 |
1.7626 |
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Maximum atom distance is 4.3020Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
122.705 |
|
S2 |
C1 |
C4 |
122.705 |
|
C3 |
C1 |
C4 |
114.589 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
111.399 |
|
C1 |
C3 |
H7 |
109.869 |
|
C1 |
C3 |
H8 |
109.869 |
|
C1 |
C4 |
H6 |
111.399 |
|
C1 |
C4 |
H9 |
109.869 |
|
C1 |
C4 |
H10 |
109.869 |
|
H5 |
C3 |
H7 |
109.339 |
|
H5 |
C3 |
H8 |
109.339 |
|
H6 |
C4 |
H9 |
109.339 |
|
H6 |
C4 |
H10 |
109.339 |
|
H7 |
C3 |
H8 |
106.920 |
|
H9 |
C4 |
H10 |
106.920 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.