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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/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6255 |
0.0000 |
|
0.3515 |
-0.5174 |
0.0000 |
| C2 |
-1.5050 |
0.7011 |
0.0000 |
|
1.6389 |
0.2659 |
0.0000 |
| S3 |
0.8862 |
-0.7366 |
0.0000 |
|
-1.1470 |
0.1112 |
0.0000 |
| H4 |
0.5113 |
1.6050 |
0.0000 |
|
0.4791 |
-1.6149 |
0.0000 |
| H5 |
-1.9567 |
-0.3032 |
0.0000 |
|
1.4480 |
1.3505 |
0.0000 |
| H6 |
-1.8521 |
1.2624 |
0.8886 |
|
2.2414 |
-0.0033 |
0.8886 |
| H7 |
-1.8521 |
1.2624 |
-0.8886 |
|
2.2414 |
-0.0033 |
-0.8886 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5069 |
1.6250 |
1.1049 |
2.1659 |
2.1507 |
2.1507 |
| C2 |
1.5069 |
| 2.7902 |
2.2096 |
1.1013 |
1.1068 |
1.1068 |
| S3 |
1.6250 |
2.7902 |
| 2.3714 |
2.8758 |
3.5049 |
3.5049 |
| H4 |
1.1049 |
2.2096 |
2.3714 |
| 3.1197 |
2.5481 |
2.5481 |
| H5 |
2.1659 |
1.1013 |
2.8758 |
3.1197 |
| 1.8033 |
1.8033 |
| H6 |
2.1507 |
1.1068 |
3.5049 |
2.5481 |
1.8033 |
| 1.7771 |
| H7 |
2.1507 |
1.1068 |
3.5049 |
2.5481 |
1.8033 |
1.7771 |
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Maximum atom distance is 3.5049Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
S3 |
125.927 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.339 |
|
C1 |
C2 |
H6 |
109.798 |
|
C1 |
C2 |
H7 |
109.798 |
|
C2 |
C1 |
H4 |
114.688 |
|
S3 |
C1 |
H4 |
119.385 |
|
H5 |
C2 |
H6 |
109.501 |
|
H5 |
C2 |
H7 |
109.501 |
|
H6 |
C2 |
H7 |
106.796 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.