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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
B3LYPultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6217 |
0.0000 |
|
-0.3556 |
0.5100 |
0.0000 |
| C2 |
-1.4920 |
0.7227 |
0.0000 |
|
-1.6372 |
-0.2605 |
0.0000 |
| S3 |
0.8784 |
-0.7487 |
0.0000 |
|
1.1487 |
-0.1117 |
0.0000 |
| H4 |
0.5189 |
1.5867 |
0.0000 |
|
-0.4819 |
1.5984 |
0.0000 |
| H5 |
-1.9673 |
-0.2602 |
0.0000 |
|
-1.4649 |
-1.3387 |
0.0000 |
| H6 |
-1.8267 |
1.2926 |
0.8789 |
|
-2.2378 |
0.0155 |
0.8789 |
| H7 |
-1.8267 |
1.2926 |
-0.8789 |
|
-2.2378 |
0.0155 |
-0.8789 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4954 |
1.6277 |
1.0957 |
2.1559 |
2.1353 |
2.1353 |
| C2 |
1.4954 |
| 2.7899 |
2.1887 |
1.0918 |
1.0997 |
1.0997 |
| S3 |
1.6277 |
2.7899 |
| 2.3629 |
2.8872 |
3.5010 |
3.5010 |
| H4 |
1.0957 |
2.1887 |
2.3629 |
| 3.0972 |
2.5221 |
2.5221 |
| H5 |
2.1559 |
1.0918 |
2.8872 |
3.0972 |
| 1.7898 |
1.7898 |
| H6 |
2.1353 |
1.0997 |
3.5010 |
2.5221 |
1.7898 |
| 1.7578 |
| H7 |
2.1353 |
1.0997 |
3.5010 |
2.5221 |
1.7898 |
1.7578 |
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Maximum atom distance is 3.5010Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
S3 |
126.532 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.933 |
|
C1 |
C2 |
H6 |
109.798 |
|
C1 |
C2 |
H7 |
109.798 |
|
C2 |
C1 |
H4 |
114.396 |
|
S3 |
C1 |
H4 |
119.073 |
|
H5 |
C2 |
H6 |
109.514 |
|
H5 |
C2 |
H7 |
109.514 |
|
H6 |
C2 |
H7 |
106.114 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.