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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/daug-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 |
|
0.3496 |
-0.5137 |
0.0000 |
| C2 |
-1.4931 |
0.6978 |
0.0000 |
|
1.6269 |
0.2633 |
0.0000 |
| S3 |
0.8782 |
-0.7319 |
0.0000 |
|
-1.1379 |
0.1109 |
0.0000 |
| H4 |
0.5125 |
1.5824 |
0.0000 |
|
0.4667 |
-1.5965 |
0.0000 |
| H5 |
-1.9391 |
-0.2936 |
0.0000 |
|
1.4378 |
1.3338 |
0.0000 |
| H6 |
-1.8334 |
1.2536 |
0.8775 |
|
2.2210 |
-0.0046 |
0.8775 |
| H7 |
-1.8334 |
1.2536 |
-0.8775 |
|
2.2210 |
-0.0046 |
-0.8775 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4951 |
1.6133 |
1.0891 |
2.1441 |
2.1287 |
2.1287 |
| C2 |
1.4951 |
| 2.7690 |
2.1920 |
1.0871 |
1.0930 |
1.0930 |
| S3 |
1.6133 |
2.7690 |
| 2.3431 |
2.8512 |
3.4735 |
3.4735 |
| H4 |
1.0891 |
2.1920 |
2.3431 |
| 3.0870 |
2.5262 |
2.5262 |
| H5 |
2.1441 |
1.0871 |
2.8512 |
3.0870 |
| 1.7818 |
1.7818 |
| H6 |
2.1287 |
1.0930 |
3.4735 |
2.5262 |
1.7818 |
| 1.7550 |
| H7 |
2.1287 |
1.0930 |
3.4735 |
2.5262 |
1.7818 |
1.7550 |
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Maximum atom distance is 3.4735Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
S3 |
125.912 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.290 |
|
C1 |
C2 |
H6 |
109.691 |
|
C1 |
C2 |
H7 |
109.691 |
|
C2 |
C1 |
H4 |
115.141 |
|
S3 |
C1 |
H4 |
118.947 |
|
H5 |
C2 |
H6 |
109.632 |
|
H5 |
C2 |
H7 |
109.632 |
|
H6 |
C2 |
H7 |
106.800 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.