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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
B1B95/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6218 |
0.0000 |
|
0.3521 |
-0.5125 |
0.0000 |
| C2 |
-1.4819 |
0.7160 |
0.0000 |
|
1.6268 |
0.2489 |
0.0000 |
| S3 |
0.8714 |
-0.7447 |
0.0000 |
|
-1.1399 |
0.1204 |
0.0000 |
| H4 |
0.5273 |
1.5844 |
0.0000 |
|
0.4625 |
-1.6045 |
0.0000 |
| H5 |
-1.9492 |
-0.2710 |
0.0000 |
|
1.4531 |
1.3271 |
0.0000 |
| H6 |
-1.8148 |
1.2873 |
0.8784 |
|
2.2248 |
-0.0335 |
0.8784 |
| H7 |
-1.8148 |
1.2873 |
-0.8784 |
|
2.2248 |
-0.0335 |
-0.8784 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4848 |
1.6207 |
1.0976 |
2.1439 |
2.1232 |
2.1232 |
| C2 |
1.4848 |
| 2.7697 |
2.1888 |
1.0921 |
1.0995 |
1.0995 |
| S3 |
1.6207 |
2.7697 |
| 2.3544 |
2.8601 |
3.4809 |
3.4809 |
| H4 |
1.0976 |
2.1888 |
2.3544 |
| 3.0944 |
2.5190 |
2.5190 |
| H5 |
2.1439 |
1.0921 |
2.8601 |
3.0944 |
| 1.7939 |
1.7939 |
| H6 |
2.1232 |
1.0995 |
3.4809 |
2.5190 |
1.7939 |
| 1.7568 |
| H7 |
2.1232 |
1.0995 |
3.4809 |
2.5190 |
1.7939 |
1.7568 |
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Maximum atom distance is 3.4809Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
S3 |
126.165 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.697 |
|
C1 |
C2 |
H6 |
109.585 |
|
C1 |
C2 |
H7 |
109.585 |
|
C2 |
C1 |
H4 |
115.074 |
|
S3 |
C1 |
H4 |
118.761 |
|
H5 |
C2 |
H6 |
109.880 |
|
H5 |
C2 |
H7 |
109.880 |
|
H6 |
C2 |
H7 |
106.056 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.