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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
mPW1PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6196 |
0.0000 |
|
0.3473 |
-0.5131 |
0.0000 |
| C2 |
-1.4856 |
0.7159 |
0.0000 |
|
1.6316 |
0.2399 |
0.0000 |
| S3 |
0.8746 |
-0.7435 |
0.0000 |
|
-1.1410 |
0.1255 |
0.0000 |
| H4 |
0.5186 |
1.5832 |
0.0000 |
|
0.4581 |
-1.6018 |
0.0000 |
| H5 |
-1.9562 |
-0.2676 |
0.0000 |
|
1.4700 |
1.3182 |
0.0000 |
| H6 |
-1.8208 |
1.2838 |
0.8775 |
|
2.2275 |
-0.0425 |
0.8775 |
| H7 |
-1.8208 |
1.2838 |
-0.8775 |
|
2.2275 |
-0.0425 |
-0.8775 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4888 |
1.6196 |
1.0943 |
2.1480 |
2.1276 |
2.1276 |
| C2 |
1.4888 |
| 2.7750 |
2.1838 |
1.0903 |
1.0976 |
1.0976 |
| S3 |
1.6196 |
2.7750 |
| 2.3538 |
2.8705 |
3.4850 |
3.4850 |
| H4 |
1.0943 |
2.1838 |
2.3538 |
| 3.0903 |
2.5164 |
2.5164 |
| H5 |
2.1480 |
1.0903 |
2.8705 |
3.0903 |
| 1.7875 |
1.7875 |
| H6 |
2.1276 |
1.0976 |
3.4850 |
2.5164 |
1.7875 |
| 1.7550 |
| H7 |
2.1276 |
1.0976 |
3.4850 |
2.5164 |
1.7875 |
1.7550 |
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Maximum atom distance is 3.4850Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
S3 |
126.394 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.861 |
|
C1 |
C2 |
H6 |
109.766 |
|
C1 |
C2 |
H7 |
109.766 |
|
C2 |
C1 |
H4 |
114.576 |
|
S3 |
C1 |
H4 |
119.030 |
|
H5 |
C2 |
H6 |
109.568 |
|
H5 |
C2 |
H7 |
109.568 |
|
H6 |
C2 |
H7 |
106.150 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.