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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
wB97X-D/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6308 |
0.0000 |
|
0.3697 |
-0.5111 |
0.0000 |
| C2 |
-1.5126 |
0.7115 |
0.0000 |
|
1.6426 |
0.3099 |
0.0000 |
| S3 |
0.8893 |
-0.7456 |
0.0000 |
|
-1.1575 |
0.0830 |
0.0000 |
| H4 |
0.5160 |
1.6023 |
0.0000 |
|
0.5209 |
-1.6007 |
0.0000 |
| H5 |
-1.9720 |
-0.2852 |
0.0000 |
|
1.4307 |
1.3868 |
0.0000 |
| H6 |
-1.8484 |
1.2790 |
0.8863 |
|
2.2473 |
0.0469 |
0.8863 |
| H7 |
-1.8484 |
1.2790 |
-0.8863 |
|
2.2473 |
0.0469 |
-0.8863 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5147 |
1.6387 |
1.1000 |
2.1744 |
2.1500 |
2.1500 |
| C2 |
1.5147 |
| 2.8093 |
2.2155 |
1.0975 |
1.1047 |
1.1047 |
| S3 |
1.6387 |
2.8093 |
| 2.3774 |
2.8981 |
3.5184 |
3.5184 |
| H4 |
1.1000 |
2.2155 |
2.3774 |
| 3.1230 |
2.5457 |
2.5457 |
| H5 |
2.1744 |
1.0975 |
2.8981 |
3.1230 |
| 1.8021 |
1.8021 |
| H6 |
2.1500 |
1.1047 |
3.5184 |
2.5457 |
1.8021 |
| 1.7726 |
| H7 |
2.1500 |
1.1047 |
3.5184 |
2.5457 |
1.8021 |
1.7726 |
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Maximum atom distance is 3.5184Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
S3 |
125.922 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.692 |
|
C1 |
C2 |
H6 |
109.328 |
|
C1 |
C2 |
H7 |
109.328 |
|
C2 |
C1 |
H4 |
114.918 |
|
S3 |
C1 |
H4 |
119.160 |
|
H5 |
C2 |
H6 |
109.831 |
|
H5 |
C2 |
H7 |
109.831 |
|
H6 |
C2 |
H7 |
106.700 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.