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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
B3LYP/aug-cc-pVDZ
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 |
|
0.3646 |
-0.5066 |
0.0000 |
| C2 |
-1.4903 |
0.7271 |
0.0000 |
|
1.6343 |
0.2804 |
0.0000 |
| S3 |
0.8764 |
-0.7525 |
0.0000 |
|
-1.1509 |
0.0989 |
0.0000 |
| H4 |
0.5309 |
1.5877 |
0.0000 |
|
0.4965 |
-1.5988 |
0.0000 |
| H5 |
-1.9670 |
-0.2592 |
0.0000 |
|
1.4451 |
1.3594 |
0.0000 |
| H6 |
-1.8219 |
1.3022 |
0.8810 |
|
2.2394 |
0.0073 |
0.8810 |
| H7 |
-1.8219 |
1.3022 |
-0.8810 |
|
2.2394 |
0.0073 |
-0.8810 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4939 |
1.6320 |
1.1001 |
2.1563 |
2.1343 |
2.1343 |
| C2 |
1.4939 |
| 2.7911 |
2.1968 |
1.0954 |
1.1032 |
1.1032 |
| S3 |
1.6320 |
2.7911 |
| 2.3656 |
2.8859 |
3.5041 |
3.5041 |
| H4 |
1.1001 |
2.1968 |
2.3656 |
| 3.1066 |
2.5285 |
2.5285 |
| H5 |
2.1563 |
1.0954 |
2.8859 |
3.1066 |
| 1.7987 |
1.7987 |
| H6 |
2.1343 |
1.1032 |
3.5041 |
2.5285 |
1.7987 |
| 1.7621 |
| H7 |
2.1343 |
1.1032 |
3.5041 |
2.5285 |
1.7987 |
1.7621 |
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Maximum atom distance is 3.5041Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
S3 |
126.427 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.848 |
|
C1 |
C2 |
H6 |
109.616 |
|
C1 |
C2 |
H7 |
109.616 |
|
C2 |
C1 |
H4 |
114.908 |
|
S3 |
C1 |
H4 |
118.665 |
|
H5 |
C2 |
H6 |
109.794 |
|
H5 |
C2 |
H7 |
109.794 |
|
H6 |
C2 |
H7 |
106.003 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.