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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
HF/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.6031 |
0.0000 |
|
0.3372 |
-0.5000 |
0.0000 |
C2 |
-1.5275 |
0.6416 |
0.0000 |
|
1.6252 |
0.3221 |
0.0000 |
S3 |
0.9044 |
-0.6917 |
0.0000 |
|
-1.1366 |
0.0679 |
0.0000 |
H4 |
0.4272 |
1.6092 |
0.0000 |
|
0.5455 |
-1.5731 |
0.0000 |
H5 |
-1.9502 |
-0.3582 |
0.0000 |
|
1.4167 |
1.3873 |
0.0000 |
H6 |
-1.8909 |
1.1742 |
0.8773 |
|
2.2243 |
0.0836 |
0.8773 |
H7 |
-1.8909 |
1.1742 |
-0.8773 |
|
2.2243 |
0.0836 |
-0.8773 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.5280 |
1.5793 |
1.0931 |
2.1743 |
2.1613 |
2.1613 |
C2 |
1.5280 |
| 2.7734 |
2.1811 |
1.0855 |
1.0887 |
1.0887 |
S3 |
1.5793 |
2.7734 |
| 2.3499 |
2.8740 |
3.4735 |
3.4735 |
H4 |
1.0931 |
2.1811 |
2.3499 |
| 3.0859 |
2.5165 |
2.5165 |
H5 |
2.1743 |
1.0855 |
2.8740 |
3.0859 |
| 1.7668 |
1.7668 |
H6 |
2.1613 |
1.0887 |
3.4735 |
2.5165 |
1.7668 |
| 1.7545 |
H7 |
2.1613 |
1.0887 |
3.4735 |
2.5165 |
1.7668 |
1.7545 |
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Maximum atom distance is 3.4735Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
S3 |
126.378 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
111.474 |
|
C1 |
C2 |
H6 |
110.242 |
C1 |
C2 |
H7 |
110.242 |
|
C2 |
C1 |
H4 |
111.562 |
S3 |
C1 |
H4 |
122.061 |
|
H5 |
C2 |
H6 |
108.701 |
H5 |
C2 |
H7 |
108.701 |
|
H6 |
C2 |
H7 |
107.370 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.