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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
B3PW91/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6202 |
0.0000 |
|
0.3553 |
-0.5083 |
0.0000 |
| C2 |
-1.4863 |
0.7223 |
0.0000 |
|
1.6320 |
0.2595 |
0.0000 |
| S3 |
0.8745 |
-0.7478 |
0.0000 |
|
-1.1451 |
0.1119 |
0.0000 |
| H4 |
0.5254 |
1.5819 |
0.0000 |
|
0.4757 |
-1.5976 |
0.0000 |
| H5 |
-1.9633 |
-0.2592 |
0.0000 |
|
1.4607 |
1.3372 |
0.0000 |
| H6 |
-1.8179 |
1.2934 |
0.8780 |
|
2.2310 |
-0.0186 |
0.8780 |
| H7 |
-1.8179 |
1.2934 |
-0.8780 |
|
2.2310 |
-0.0186 |
-0.8780 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4898 |
1.6236 |
1.0959 |
2.1512 |
2.1282 |
2.1282 |
| C2 |
1.4898 |
| 2.7811 |
2.1876 |
1.0913 |
1.0986 |
1.0986 |
| S3 |
1.6236 |
2.7811 |
| 2.3557 |
2.8795 |
3.4909 |
3.4909 |
| H4 |
1.0959 |
2.1876 |
2.3557 |
| 3.0957 |
2.5190 |
2.5190 |
| H5 |
2.1512 |
1.0913 |
2.8795 |
3.0957 |
| 1.7896 |
1.7896 |
| H6 |
2.1282 |
1.0986 |
3.4909 |
2.5190 |
1.7896 |
| 1.7560 |
| H7 |
2.1282 |
1.0986 |
3.4909 |
2.5190 |
1.7896 |
1.7560 |
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Maximum atom distance is 3.4909Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
S3 |
126.523 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.987 |
|
C1 |
C2 |
H6 |
109.684 |
|
C1 |
C2 |
H7 |
109.684 |
|
C2 |
C1 |
H4 |
114.712 |
|
S3 |
C1 |
H4 |
118.766 |
|
H5 |
C2 |
H6 |
109.607 |
|
H5 |
C2 |
H7 |
109.607 |
|
H6 |
C2 |
H7 |
106.099 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.