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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
B97D3/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6223 |
0.0000 |
|
0.3588 |
-0.5085 |
0.0000 |
| C2 |
-1.4875 |
0.7194 |
0.0000 |
|
1.6302 |
0.2699 |
0.0000 |
| S3 |
0.8755 |
-0.7473 |
0.0000 |
|
-1.1462 |
0.1059 |
0.0000 |
| H4 |
0.5209 |
1.5872 |
0.0000 |
|
0.4895 |
-1.5972 |
0.0000 |
| H5 |
-1.9605 |
-0.2641 |
0.0000 |
|
1.4497 |
1.3461 |
0.0000 |
| H6 |
-1.8213 |
1.2920 |
0.8771 |
|
2.2331 |
-0.0056 |
0.8771 |
| H7 |
-1.8213 |
1.2920 |
-0.8771 |
|
2.2331 |
-0.0056 |
-0.8771 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4907 |
1.6255 |
1.0965 |
2.1516 |
2.1296 |
2.1296 |
| C2 |
1.4907 |
| 2.7812 |
2.1879 |
1.0913 |
1.0994 |
1.0994 |
| S3 |
1.6255 |
2.7812 |
| 2.3613 |
2.8769 |
3.4930 |
3.4930 |
| H4 |
1.0965 |
2.1879 |
2.3613 |
| 3.0959 |
2.5184 |
2.5184 |
| H5 |
2.1516 |
1.0913 |
2.8769 |
3.0959 |
| 1.7917 |
1.7917 |
| H6 |
2.1296 |
1.0994 |
3.4930 |
2.5184 |
1.7917 |
| 1.7542 |
| H7 |
2.1296 |
1.0994 |
3.4930 |
2.5184 |
1.7917 |
1.7542 |
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Maximum atom distance is 3.4930Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
S3 |
126.320 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.953 |
|
C1 |
C2 |
H6 |
109.688 |
|
C1 |
C2 |
H7 |
109.688 |
|
C2 |
C1 |
H4 |
114.627 |
|
S3 |
C1 |
H4 |
119.052 |
|
H5 |
C2 |
H6 |
109.743 |
|
H5 |
C2 |
H7 |
109.743 |
|
H6 |
C2 |
H7 |
105.842 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.