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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
CCSD(T)/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6276 |
0.0000 |
|
-0.3541 |
0.5182 |
0.0000 |
| C2 |
-1.4993 |
0.7060 |
0.0000 |
|
-1.6362 |
-0.2630 |
0.0000 |
| S3 |
0.8818 |
-0.7397 |
0.0000 |
|
1.1454 |
-0.1132 |
0.0000 |
| H4 |
0.5137 |
1.5925 |
0.0000 |
|
-0.4744 |
1.6047 |
0.0000 |
| H5 |
-1.9481 |
-0.2879 |
0.0000 |
|
-1.4460 |
-1.3368 |
0.0000 |
| H6 |
-1.8396 |
1.2645 |
0.8799 |
|
-2.2323 |
0.0061 |
0.8799 |
| H7 |
-1.8396 |
1.2645 |
-0.8799 |
|
-2.2323 |
0.0061 |
-0.8799 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5013 |
1.6270 |
1.0931 |
2.1525 |
2.1363 |
2.1363 |
| C2 |
1.5013 |
| 2.7856 |
2.1996 |
1.0905 |
1.0963 |
1.0963 |
| S3 |
1.6270 |
2.7856 |
| 2.3611 |
2.8658 |
3.4924 |
3.4924 |
| H4 |
1.0931 |
2.1996 |
2.3611 |
| 3.0978 |
2.5337 |
2.5337 |
| H5 |
2.1525 |
1.0905 |
2.8658 |
3.0978 |
| 1.7877 |
1.7877 |
| H6 |
2.1363 |
1.0963 |
3.4924 |
2.5337 |
1.7877 |
| 1.7598 |
| H7 |
2.1363 |
1.0963 |
3.4924 |
2.5337 |
1.7877 |
1.7598 |
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Maximum atom distance is 3.4924Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.