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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
PBEPBE/6-311G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.6231 |
0.0000 |
|
0.3581 |
-0.5100 |
0.0000 |
C2 |
-1.4876 |
0.7306 |
0.0000 |
|
1.6373 |
0.2569 |
0.0000 |
S3 |
0.8759 |
-0.7548 |
0.0000 |
|
-1.1506 |
0.1144 |
0.0000 |
H4 |
0.5323 |
1.5895 |
0.0000 |
|
0.4778 |
-1.6068 |
0.0000 |
H5 |
-1.9744 |
-0.2529 |
0.0000 |
|
1.4705 |
1.3415 |
0.0000 |
H6 |
-1.8235 |
1.3085 |
0.8805 |
|
2.2443 |
-0.0231 |
0.8805 |
H7 |
-1.8235 |
1.3085 |
-0.8805 |
|
2.2443 |
-0.0231 |
-0.8805 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.4914 |
1.6327 |
1.1033 |
2.1600 |
2.1378 |
2.1378 |
C2 |
1.4914 |
| 2.7914 |
2.1949 |
1.0974 |
1.1055 |
1.1055 |
S3 |
1.6327 |
2.7914 |
| 2.3693 |
2.8941 |
3.5098 |
3.5098 |
H4 |
1.1033 |
2.1949 |
2.3693 |
| 3.1109 |
2.5306 |
2.5306 |
H5 |
2.1600 |
1.0974 |
2.8941 |
3.1109 |
| 1.7989 |
1.7989 |
H6 |
2.1378 |
1.1055 |
3.5098 |
2.5306 |
1.7989 |
| 1.7609 |
H7 |
2.1378 |
1.1055 |
3.5098 |
2.5306 |
1.7989 |
1.7609 |
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Maximum atom distance is 3.5098Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
S3 |
126.576 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
112.204 |
|
C1 |
C2 |
H6 |
109.923 |
C1 |
C2 |
H7 |
109.923 |
|
C2 |
C1 |
H4 |
114.712 |
S3 |
C1 |
H4 |
118.712 |
|
H5 |
C2 |
H6 |
109.496 |
H5 |
C2 |
H7 |
109.496 |
|
H6 |
C2 |
H7 |
105.586 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.