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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3CHS (Thioacetaldehyde)
1A' C1
1910171554
InChI=1S/C2H4S/c1-2-3/h2H,1H3 INChIKey=QJFUMFCCMJJLIE-UHFFFAOYSA-N
wB97X-D/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 |
0.6165 |
0.0000 |
|
-0.3497 |
0.5078 |
0.0000 |
| C2 |
-1.4868 |
0.7063 |
0.0000 |
|
-1.6251 |
-0.2617 |
0.0000 |
| S3 |
0.8745 |
-0.7360 |
0.0000 |
|
1.1377 |
-0.1101 |
0.0000 |
| H4 |
0.5124 |
1.5785 |
0.0000 |
|
-0.4734 |
1.5907 |
0.0000 |
| H5 |
-1.9492 |
-0.2774 |
0.0000 |
|
-1.4480 |
-1.3341 |
0.0000 |
| H6 |
-1.8169 |
1.2690 |
0.8766 |
|
-2.2162 |
0.0145 |
0.8766 |
| H7 |
-1.8169 |
1.2690 |
-0.8766 |
|
-2.2162 |
0.0145 |
-0.8766 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4895 |
1.6106 |
1.0899 |
2.1444 |
2.1202 |
2.1202 |
| C2 |
1.4895 |
| 2.7669 |
2.1812 |
1.0869 |
1.0927 |
1.0927 |
| S3 |
1.6106 |
2.7669 |
| 2.3427 |
2.8607 |
3.4687 |
3.4687 |
| H4 |
1.0899 |
2.1812 |
2.3427 |
| 3.0828 |
2.5080 |
2.5080 |
| H5 |
2.1444 |
1.0869 |
2.8607 |
3.0828 |
| 1.7825 |
1.7825 |
| H6 |
2.1202 |
1.0927 |
3.4687 |
2.5080 |
1.7825 |
| 1.7533 |
| H7 |
2.1202 |
1.0927 |
3.4687 |
2.5080 |
1.7825 |
1.7533 |
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Maximum atom distance is 3.4687Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
S3 |
126.339 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.721 |
|
C1 |
C2 |
H6 |
109.427 |
|
C1 |
C2 |
H7 |
109.427 |
|
C2 |
C1 |
H4 |
114.586 |
|
S3 |
C1 |
H4 |
119.076 |
|
H5 |
C2 |
H6 |
109.724 |
|
H5 |
C2 |
H7 |
109.724 |
|
H6 |
C2 |
H7 |
106.687 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.