|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3CSCH3 (Thioacetone)
1A1 C2V
1910171554
InChI=1S/C3H6S/c1-3(2)4/h1-2H3 INChIKey=JTNXQVCPQMQLHK-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.2460 |
|
-0.2460 |
0.0000 |
0.0000 |
| S2 |
0.0000 |
0.0000 |
1.3627 |
|
1.3627 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2644 |
-1.0558 |
|
-1.0558 |
1.2644 |
0.0000 |
| C4 |
0.0000 |
-1.2644 |
-1.0558 |
|
-1.0558 |
-1.2644 |
0.0000 |
| H5 |
0.0000 |
2.1390 |
-0.4267 |
|
-0.4267 |
2.1390 |
0.0000 |
| H6 |
0.0000 |
-2.1390 |
-0.4267 |
|
-0.4267 |
-2.1390 |
0.0000 |
| H7 |
0.8728 |
1.2818 |
-1.7010 |
|
-1.7010 |
1.2818 |
0.8728 |
| H8 |
-0.8728 |
1.2818 |
-1.7010 |
|
-1.7010 |
1.2818 |
-0.8728 |
| H9 |
-0.8728 |
-1.2818 |
-1.7010 |
|
-1.7010 |
-1.2818 |
-0.8728 |
| H10 |
0.8728 |
-1.2818 |
-1.7010 |
|
-1.7010 |
-1.2818 |
0.8728 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 1.6087 |
1.5015 |
1.5015 |
2.1466 |
2.1466 |
2.1265 |
2.1265 |
2.1265 |
2.1265 |
| S2 |
1.6087 |
| 2.7291 |
2.7291 |
2.7888 |
2.7888 |
3.4338 |
3.4338 |
3.4338 |
3.4338 |
| C3 |
1.5015 |
2.7291 |
| 2.5288 |
1.0773 |
3.4610 |
1.0855 |
1.0855 |
2.7679 |
2.7679 |
| C4 |
1.5015 |
2.7291 |
2.5288 |
| 3.4610 |
1.0773 |
2.7679 |
2.7679 |
1.0855 |
1.0855 |
| H5 |
2.1466 |
2.7888 |
1.0773 |
3.4610 |
| 4.2779 |
1.7664 |
1.7664 |
3.7533 |
3.7533 |
| H6 |
2.1466 |
2.7888 |
3.4610 |
1.0773 |
4.2779 |
| 3.7533 |
3.7533 |
1.7664 |
1.7664 |
| H7 |
2.1265 |
3.4338 |
1.0855 |
2.7679 |
1.7664 |
3.7533 |
| 1.7456 |
3.1015 |
2.5636 |
| H8 |
2.1265 |
3.4338 |
1.0855 |
2.7679 |
1.7664 |
3.7533 |
1.7456 |
| 2.5636 |
3.1015 |
| H9 |
2.1265 |
3.4338 |
2.7679 |
1.0855 |
3.7533 |
1.7664 |
3.1015 |
2.5636 |
| 1.7456 |
| H10 |
2.1265 |
3.4338 |
2.7679 |
1.0855 |
3.7533 |
1.7664 |
2.5636 |
3.1015 |
1.7456 |
|
Maximum atom distance is 4.2779Å
between atoms H5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S2 |
C1 |
C3 |
122.640 |
|
S2 |
C1 |
C4 |
122.640 |
|
C3 |
C1 |
C4 |
114.720 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H5 |
111.630 |
|
C1 |
C3 |
H7 |
109.516 |
|
C1 |
C3 |
H8 |
109.516 |
|
C1 |
C4 |
H6 |
111.630 |
|
C1 |
C4 |
H9 |
109.516 |
|
C1 |
C4 |
H10 |
109.516 |
|
H5 |
C3 |
H7 |
109.516 |
|
H5 |
C3 |
H8 |
109.516 |
|
H6 |
C4 |
H9 |
109.516 |
|
H6 |
C4 |
H10 |
109.516 |
|
H7 |
C3 |
H8 |
107.036 |
|
H9 |
C4 |
H10 |
107.036 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.