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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
CCSD(T)/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 |
-0.2609 |
|
-0.2609 |
0.0000 |
0.0000 |
| S2 |
0.0000 |
0.0000 |
1.3929 |
|
1.3929 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2800 |
-1.0766 |
|
-1.0766 |
1.2800 |
0.0000 |
| C4 |
0.0000 |
-1.2800 |
-1.0766 |
|
-1.0766 |
-1.2800 |
0.0000 |
| H5 |
0.0000 |
2.1698 |
-0.4291 |
|
-0.4291 |
2.1698 |
0.0000 |
| H6 |
0.0000 |
-2.1698 |
-0.4291 |
|
-0.4291 |
-2.1698 |
0.0000 |
| H7 |
0.8904 |
1.3009 |
-1.7359 |
|
-1.7359 |
1.3009 |
0.8904 |
| H8 |
-0.8904 |
1.3009 |
-1.7359 |
|
-1.7359 |
1.3009 |
-0.8904 |
| H9 |
-0.8904 |
-1.3009 |
-1.7359 |
|
-1.7359 |
-1.3009 |
-0.8904 |
| H10 |
0.8904 |
-1.3009 |
-1.7359 |
|
-1.7359 |
-1.3009 |
0.8904 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 1.6537 |
1.5179 |
1.5179 |
2.1763 |
2.1763 |
2.1589 |
2.1589 |
2.1589 |
2.1589 |
| S2 |
1.6537 |
| 2.7815 |
2.7815 |
2.8333 |
2.8333 |
3.5035 |
3.5035 |
3.5035 |
3.5035 |
| C3 |
1.5179 |
2.7815 |
| 2.5601 |
1.1004 |
3.5101 |
1.1081 |
1.1081 |
2.8087 |
2.8087 |
| C4 |
1.5179 |
2.7815 |
2.5601 |
| 3.5101 |
1.1004 |
2.8087 |
2.8087 |
1.1081 |
1.1081 |
| H5 |
2.1763 |
2.8333 |
1.1004 |
3.5101 |
| 4.3396 |
1.8043 |
1.8043 |
3.8140 |
3.8140 |
| H6 |
2.1763 |
2.8333 |
3.5101 |
1.1004 |
4.3396 |
| 3.8140 |
3.8140 |
1.8043 |
1.8043 |
| H7 |
2.1589 |
3.5035 |
1.1081 |
2.8087 |
1.8043 |
3.8140 |
| 1.7808 |
3.1529 |
2.6018 |
| H8 |
2.1589 |
3.5035 |
1.1081 |
2.8087 |
1.8043 |
3.8140 |
1.7808 |
| 2.6018 |
3.1529 |
| H9 |
2.1589 |
3.5035 |
2.8087 |
1.1081 |
3.8140 |
1.8043 |
3.1529 |
2.6018 |
| 1.7808 |
| H10 |
2.1589 |
3.5035 |
2.8087 |
1.1081 |
3.8140 |
1.8043 |
2.6018 |
3.1529 |
1.7808 |
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Maximum atom distance is 4.3396Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
122.508 |
|
S2 |
C1 |
C4 |
122.508 |
|
C3 |
C1 |
C4 |
114.984 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
111.448 |
|
C1 |
C3 |
H7 |
109.611 |
|
C1 |
C3 |
H8 |
109.611 |
|
C1 |
C4 |
H6 |
111.448 |
|
C1 |
C4 |
H9 |
109.611 |
|
C1 |
C4 |
H10 |
109.611 |
|
H5 |
C3 |
H7 |
109.564 |
|
H5 |
C3 |
H8 |
109.564 |
|
H6 |
C4 |
H9 |
109.564 |
|
H6 |
C4 |
H10 |
109.564 |
|
H7 |
C3 |
H8 |
106.935 |
|
H9 |
C4 |
H10 |
106.935 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.