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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
PBEPBE/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6536 |
0.0000 |
|
0.3764 |
-0.5343 |
0.0000 |
| C2 |
-1.4933 |
0.7467 |
0.0000 |
|
1.6508 |
0.2496 |
0.0000 |
| S3 |
0.8779 |
-0.7754 |
0.0000 |
|
-1.1643 |
0.1283 |
0.0000 |
| H4 |
0.5385 |
1.6141 |
0.0000 |
|
0.4893 |
-1.6297 |
0.0000 |
| H5 |
-1.9585 |
-0.2501 |
0.0000 |
|
1.4570 |
1.3324 |
0.0000 |
| H6 |
-1.8332 |
1.3206 |
0.8865 |
|
2.2593 |
-0.0238 |
0.8865 |
| H7 |
-1.8332 |
1.3206 |
-0.8865 |
|
2.2593 |
-0.0238 |
-0.8865 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4962 |
1.6772 |
1.1012 |
2.1569 |
2.1428 |
2.1428 |
| C2 |
1.4962 |
| 2.8177 |
2.2092 |
1.1000 |
1.1094 |
1.1094 |
| S3 |
1.6772 |
2.8177 |
| 2.4135 |
2.8846 |
3.5397 |
3.5397 |
| H4 |
1.1012 |
2.2092 |
2.4135 |
| 3.1162 |
2.5490 |
2.5490 |
| H5 |
2.1569 |
1.1000 |
2.8846 |
3.1162 |
| 1.8080 |
1.8080 |
| H6 |
2.1428 |
1.1094 |
3.5397 |
2.5490 |
1.8080 |
| 1.7729 |
| H7 |
2.1428 |
1.1094 |
3.5397 |
2.5490 |
1.8080 |
1.7729 |
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Maximum atom distance is 3.5397Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
S3 |
125.129 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.450 |
|
C1 |
C2 |
H6 |
109.756 |
|
C1 |
C2 |
H7 |
109.756 |
|
C2 |
C1 |
H4 |
115.713 |
|
S3 |
C1 |
H4 |
119.158 |
|
H5 |
C2 |
H6 |
109.829 |
|
H5 |
C2 |
H7 |
109.829 |
|
H6 |
C2 |
H7 |
106.078 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.