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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
MP2/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.6242 |
0.0000 |
|
0.3532 |
-0.5147 |
0.0000 |
C2 |
-1.4930 |
0.7081 |
0.0000 |
|
1.6317 |
0.2609 |
0.0000 |
S3 |
0.8780 |
-0.7390 |
0.0000 |
|
-1.1421 |
0.1125 |
0.0000 |
H4 |
0.5167 |
1.5844 |
0.0000 |
|
0.4704 |
-1.5988 |
0.0000 |
H5 |
-1.9438 |
-0.2814 |
0.0000 |
|
1.4435 |
1.3318 |
0.0000 |
H6 |
-1.8316 |
1.2631 |
0.8780 |
|
2.2249 |
-0.0051 |
0.8780 |
H7 |
-1.8316 |
1.2631 |
-0.8780 |
|
2.2249 |
-0.0051 |
-0.8780 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.4954 |
1.6215 |
1.0904 |
2.1444 |
2.1293 |
2.1293 |
C2 |
1.4954 |
| 2.7778 |
2.1925 |
1.0873 |
1.0925 |
1.0925 |
S3 |
1.6215 |
2.7778 |
| 2.3513 |
2.8587 |
3.4816 |
3.4816 |
H4 |
1.0904 |
2.1925 |
2.3513 |
| 3.0879 |
2.5276 |
2.5276 |
H5 |
2.1444 |
1.0873 |
2.8587 |
3.0879 |
| 1.7801 |
1.7801 |
H6 |
2.1293 |
1.0925 |
3.4816 |
2.5276 |
1.7801 |
| 1.7560 |
H7 |
2.1293 |
1.0925 |
3.4816 |
2.5276 |
1.7801 |
1.7560 |
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Maximum atom distance is 3.4816Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
S3 |
126.004 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
111.273 |
|
C1 |
C2 |
H6 |
109.753 |
C1 |
C2 |
H7 |
109.753 |
|
C2 |
C1 |
H4 |
115.069 |
S3 |
C1 |
H4 |
118.926 |
|
H5 |
C2 |
H6 |
109.499 |
H5 |
C2 |
H7 |
109.499 |
|
H6 |
C2 |
H7 |
106.965 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.