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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
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4934 |
0.0000 |
|
-0.0564 |
-0.4902 |
0.0000 |
| C2 |
-1.2133 |
-0.4080 |
0.0000 |
|
1.2520 |
0.2667 |
0.0000 |
| S3 |
1.6122 |
-0.0097 |
0.0000 |
|
-1.6005 |
0.1938 |
0.0000 |
| H4 |
-0.2124 |
1.5694 |
0.0000 |
|
0.0317 |
-1.5834 |
0.0000 |
| H5 |
-0.9323 |
-1.4643 |
0.0000 |
|
1.0934 |
1.3482 |
0.0000 |
| H6 |
-1.8376 |
-0.1943 |
0.8827 |
|
1.8477 |
-0.0169 |
0.8827 |
| H7 |
-1.8376 |
-0.1943 |
-0.8827 |
|
1.8477 |
-0.0169 |
-0.8827 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5115 |
1.6888 |
1.0967 |
2.1683 |
2.1514 |
2.1514 |
| C2 |
1.5115 |
| 2.8534 |
2.2163 |
1.0930 |
1.1020 |
1.1020 |
| S3 |
1.6888 |
2.8534 |
| 2.4130 |
2.9309 |
3.5656 |
3.5656 |
| H4 |
1.0967 |
2.2163 |
2.4130 |
| 3.1179 |
2.5555 |
2.5555 |
| H5 |
2.1683 |
1.0930 |
2.9309 |
3.1179 |
| 1.7921 |
1.7921 |
| H6 |
2.1514 |
1.1020 |
3.5656 |
2.5555 |
1.7921 |
| 1.7653 |
| H7 |
2.1514 |
1.1020 |
3.5656 |
2.5555 |
1.7921 |
1.7653 |
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Maximum atom distance is 3.5656Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
S3 |
126.060 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.709 |
|
C1 |
C2 |
H6 |
109.817 |
|
C1 |
C2 |
H7 |
109.817 |
|
C2 |
C1 |
H4 |
115.444 |
|
S3 |
C1 |
H4 |
118.497 |
|
H5 |
C2 |
H6 |
109.458 |
|
H5 |
C2 |
H7 |
109.458 |
|
H6 |
C2 |
H7 |
106.441 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.