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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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Geometry for CH3CHS (Thioacetaldehyde)
1A' C1
1910171554
InChI=1S/C2H4S/c1-2-3/h2H,1H3 INChIKey=QJFUMFCCMJJLIE-UHFFFAOYSA-N
CCD/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6214 |
0.0000 |
|
0.3500 |
-0.5134 |
0.0000 |
| C2 |
-1.4930 |
0.6978 |
0.0000 |
|
1.6267 |
0.2643 |
0.0000 |
| S3 |
0.8783 |
-0.7320 |
0.0000 |
|
-1.1380 |
0.1101 |
0.0000 |
| H4 |
0.5123 |
1.5823 |
0.0000 |
|
0.4679 |
-1.5960 |
0.0000 |
| H5 |
-1.9395 |
-0.2933 |
0.0000 |
|
1.4374 |
1.3347 |
0.0000 |
| H6 |
-1.8336 |
1.2536 |
0.8774 |
|
2.2211 |
-0.0031 |
0.8774 |
| H7 |
-1.8336 |
1.2536 |
-0.8774 |
|
2.2211 |
-0.0031 |
-0.8774 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4950 |
1.6133 |
1.0889 |
2.1444 |
2.1287 |
2.1287 |
| C2 |
1.4950 |
| 2.7690 |
2.1917 |
1.0871 |
1.0930 |
1.0930 |
| S3 |
1.6133 |
2.7690 |
| 2.3430 |
2.8517 |
3.4737 |
3.4737 |
| H4 |
1.0889 |
2.1917 |
2.3430 |
| 3.0869 |
2.5260 |
2.5260 |
| H5 |
2.1444 |
1.0871 |
2.8517 |
3.0869 |
| 1.7816 |
1.7816 |
| H6 |
2.1287 |
1.0930 |
3.4737 |
2.5260 |
1.7816 |
| 1.7549 |
| H7 |
2.1287 |
1.0930 |
3.4737 |
2.5260 |
1.7816 |
1.7549 |
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Maximum atom distance is 3.4737Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
S3 |
125.913 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.322 |
|
C1 |
C2 |
H6 |
109.704 |
|
C1 |
C2 |
H7 |
109.704 |
|
C2 |
C1 |
H4 |
115.130 |
|
S3 |
C1 |
H4 |
118.957 |
|
H5 |
C2 |
H6 |
109.609 |
|
H5 |
C2 |
H7 |
109.609 |
|
H6 |
C2 |
H7 |
106.787 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.