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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
TPSSh/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6186 |
0.0000 |
|
0.3526 |
-0.5083 |
0.0000 |
| C2 |
-1.4942 |
0.7118 |
0.0000 |
|
1.6335 |
0.2667 |
0.0000 |
| S3 |
0.8793 |
-0.7407 |
0.0000 |
|
-1.1447 |
0.1076 |
0.0000 |
| H4 |
0.5112 |
1.5868 |
0.0000 |
|
0.4842 |
-1.5952 |
0.0000 |
| H5 |
-1.9592 |
-0.2751 |
0.0000 |
|
1.4530 |
1.3426 |
0.0000 |
| H6 |
-1.8274 |
1.2790 |
0.8791 |
|
2.2306 |
-0.0095 |
0.8791 |
| H7 |
-1.8274 |
1.2790 |
-0.8791 |
|
2.2306 |
-0.0095 |
-0.8791 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4971 |
1.6189 |
1.0948 |
2.1534 |
2.1327 |
2.1327 |
| C2 |
1.4971 |
| 2.7827 |
2.1880 |
1.0909 |
1.0980 |
1.0980 |
| S3 |
1.6189 |
2.7827 |
| 2.3564 |
2.8764 |
3.4898 |
3.4898 |
| H4 |
1.0948 |
2.1880 |
2.3564 |
| 3.0934 |
2.5173 |
2.5173 |
| H5 |
2.1534 |
1.0909 |
2.8764 |
3.0934 |
| 1.7904 |
1.7904 |
| H6 |
2.1327 |
1.0980 |
3.4898 |
2.5173 |
1.7904 |
| 1.7582 |
| H7 |
2.1327 |
1.0980 |
3.4898 |
2.5173 |
1.7904 |
1.7582 |
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Maximum atom distance is 3.4898Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
S3 |
126.463 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.658 |
|
C1 |
C2 |
H6 |
109.574 |
|
C1 |
C2 |
H7 |
109.574 |
|
C2 |
C1 |
H4 |
114.268 |
|
S3 |
C1 |
H4 |
119.269 |
|
H5 |
C2 |
H6 |
109.758 |
|
H5 |
C2 |
H7 |
109.758 |
|
H6 |
C2 |
H7 |
106.379 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.