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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
B2PLYP=FULL/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6204 |
0.0000 |
|
0.3523 |
-0.5107 |
0.0000 |
| C2 |
-1.5434 |
0.6698 |
0.0000 |
|
1.6508 |
0.3250 |
0.0000 |
| S3 |
0.9132 |
-0.7164 |
0.0000 |
|
-1.1585 |
0.0712 |
0.0000 |
| H4 |
0.4432 |
1.6380 |
0.0000 |
|
0.5654 |
-1.6000 |
0.0000 |
| H5 |
-1.9779 |
-0.3404 |
0.0000 |
|
1.4348 |
1.4034 |
0.0000 |
| H6 |
-1.9084 |
1.2122 |
0.8883 |
|
2.2592 |
0.0859 |
0.8883 |
| H7 |
-1.9084 |
1.2122 |
-0.8883 |
|
2.2592 |
0.0859 |
-0.8883 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.5442 |
1.6190 |
1.1099 |
2.1990 |
2.1866 |
2.1866 |
| C2 |
1.5442 |
| 2.8207 |
2.2099 |
1.0997 |
1.1029 |
1.1029 |
| S3 |
1.6190 |
2.8207 |
| 2.4009 |
2.9155 |
3.5313 |
3.5313 |
| H4 |
1.1099 |
2.2099 |
2.4009 |
| 3.1267 |
2.5496 |
2.5496 |
| H5 |
2.1990 |
1.0997 |
2.9155 |
3.1267 |
| 1.7901 |
1.7901 |
| H6 |
2.1866 |
1.1029 |
3.5313 |
2.5496 |
1.7901 |
| 1.7765 |
| H7 |
2.1866 |
1.1029 |
3.5313 |
2.5496 |
1.7901 |
1.7765 |
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Maximum atom distance is 3.5313Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
S3 |
126.172 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.441 |
|
C1 |
C2 |
H6 |
110.275 |
|
C1 |
C2 |
H7 |
110.275 |
|
C2 |
C1 |
H4 |
111.699 |
|
S3 |
C1 |
H4 |
122.129 |
|
H5 |
C2 |
H6 |
108.722 |
|
H5 |
C2 |
H7 |
108.722 |
|
H6 |
C2 |
H7 |
107.293 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.