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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 CH3CHS (Thioacetaldehyde)
1A' C1
1910171554
InChI=1S/C2H4S/c1-2-3/h2H,1H3 INChIKey=QJFUMFCCMJJLIE-UHFFFAOYSA-N
mPW1PW91/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6168 |
0.0000 |
|
0.3517 |
-0.5067 |
0.0000 |
| C2 |
-1.4848 |
0.7085 |
0.0000 |
|
1.6238 |
0.2645 |
0.0000 |
| S3 |
0.8740 |
-0.7382 |
0.0000 |
|
-1.1389 |
0.1081 |
0.0000 |
| H4 |
0.5143 |
1.5824 |
0.0000 |
|
0.4797 |
-1.5932 |
0.0000 |
| H5 |
-1.9503 |
-0.2765 |
0.0000 |
|
1.4445 |
1.3391 |
0.0000 |
| H6 |
-1.8196 |
1.2764 |
0.8763 |
|
2.2226 |
-0.0110 |
0.8763 |
| H7 |
-1.8196 |
1.2764 |
-0.8763 |
|
2.2226 |
-0.0110 |
-0.8763 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4876 |
1.6124 |
1.0940 |
2.1451 |
2.1246 |
2.1246 |
| C2 |
1.4876 |
| 2.7671 |
2.1817 |
1.0895 |
1.0966 |
1.0966 |
| S3 |
1.6124 |
2.7671 |
| 2.3482 |
2.8617 |
3.4759 |
3.4759 |
| H4 |
1.0940 |
2.1817 |
2.3482 |
| 3.0870 |
2.5117 |
2.5117 |
| H5 |
2.1451 |
1.0895 |
2.8617 |
3.0870 |
| 1.7878 |
1.7878 |
| H6 |
2.1246 |
1.0966 |
3.4759 |
2.5117 |
1.7878 |
| 1.7527 |
| H7 |
2.1246 |
1.0966 |
3.4759 |
2.5117 |
1.7878 |
1.7527 |
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Maximum atom distance is 3.4759Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
S3 |
126.358 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.759 |
|
C1 |
C2 |
H6 |
109.675 |
|
C1 |
C2 |
H7 |
109.675 |
|
C2 |
C1 |
H4 |
114.508 |
|
S3 |
C1 |
H4 |
119.134 |
|
H5 |
C2 |
H6 |
109.738 |
|
H5 |
C2 |
H7 |
109.738 |
|
H6 |
C2 |
H7 |
106.097 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.