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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
MP2=FULL/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6233 |
0.0000 |
|
0.3526 |
-0.5140 |
0.0000 |
| C2 |
-1.4911 |
0.7082 |
0.0000 |
|
1.6302 |
0.2595 |
0.0000 |
| S3 |
0.8769 |
-0.7386 |
0.0000 |
|
-1.1410 |
0.1130 |
0.0000 |
| H4 |
0.5163 |
1.5825 |
0.0000 |
|
0.4695 |
-1.5971 |
0.0000 |
| H5 |
-1.9428 |
-0.2796 |
0.0000 |
|
1.4440 |
1.3296 |
0.0000 |
| H6 |
-1.8290 |
1.2630 |
0.8770 |
|
2.2227 |
-0.0069 |
0.8770 |
| H7 |
-1.8290 |
1.2630 |
-0.8770 |
|
2.2227 |
-0.0069 |
-0.8770 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4935 |
1.6198 |
1.0894 |
2.1424 |
2.1268 |
2.1268 |
| C2 |
1.4935 |
| 2.7750 |
2.1895 |
1.0862 |
1.0913 |
1.0913 |
| S3 |
1.6198 |
2.7750 |
| 2.3490 |
2.8569 |
3.4781 |
3.4781 |
| H4 |
1.0894 |
2.1895 |
2.3490 |
| 3.0846 |
2.5242 |
2.5242 |
| H5 |
2.1424 |
1.0862 |
2.8569 |
3.0846 |
| 1.7781 |
1.7781 |
| H6 |
2.1268 |
1.0913 |
3.4781 |
2.5242 |
1.7781 |
| 1.7539 |
| H7 |
2.1268 |
1.0913 |
3.4781 |
2.5242 |
1.7781 |
1.7539 |
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Maximum atom distance is 3.4781Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
S3 |
126.039 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.315 |
|
C1 |
C2 |
H6 |
109.755 |
|
C1 |
C2 |
H7 |
109.755 |
|
C2 |
C1 |
H4 |
115.028 |
|
S3 |
C1 |
H4 |
118.933 |
|
H5 |
C2 |
H6 |
109.485 |
|
H5 |
C2 |
H7 |
109.485 |
|
H6 |
C2 |
H7 |
106.944 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.