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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
MP3/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6195 |
0.0000 |
|
0.3495 |
-0.5114 |
0.0000 |
| C2 |
-1.4927 |
0.6926 |
0.0000 |
|
1.6232 |
0.2705 |
0.0000 |
| S3 |
0.8784 |
-0.7281 |
0.0000 |
|
-1.1360 |
0.1055 |
0.0000 |
| H4 |
0.5066 |
1.5804 |
0.0000 |
|
0.4735 |
-1.5906 |
0.0000 |
| H5 |
-1.9356 |
-0.2981 |
0.0000 |
|
1.4298 |
1.3382 |
0.0000 |
| H6 |
-1.8341 |
1.2473 |
0.8753 |
|
2.2180 |
0.0051 |
0.8753 |
| H7 |
-1.8341 |
1.2473 |
-0.8753 |
|
2.2180 |
0.0051 |
-0.8753 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4945 |
1.6085 |
1.0863 |
2.1420 |
2.1271 |
2.1271 |
| C2 |
1.4945 |
| 2.7641 |
2.1876 |
1.0851 |
1.0911 |
1.0911 |
| S3 |
1.6085 |
2.7641 |
| 2.3382 |
2.8466 |
3.4678 |
3.4678 |
| H4 |
1.0863 |
2.1876 |
2.3382 |
| 3.0810 |
2.5211 |
2.5211 |
| H5 |
2.1420 |
1.0851 |
2.8466 |
3.0810 |
| 1.7789 |
1.7789 |
| H6 |
2.1271 |
1.0911 |
3.4678 |
2.5211 |
1.7789 |
| 1.7507 |
| H7 |
2.1271 |
1.0911 |
3.4678 |
2.5211 |
1.7789 |
1.7507 |
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Maximum atom distance is 3.4678Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
S3 |
125.901 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.282 |
|
C1 |
C2 |
H6 |
109.718 |
|
C1 |
C2 |
H7 |
109.718 |
|
C2 |
C1 |
H4 |
114.993 |
|
S3 |
C1 |
H4 |
119.107 |
|
H5 |
C2 |
H6 |
109.660 |
|
H5 |
C2 |
H7 |
109.660 |
|
H6 |
C2 |
H7 |
106.693 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.