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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
LSDA/3-21G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.6254 |
0.0000 |
|
0.3627 |
-0.5095 |
0.0000 |
C2 |
-1.4799 |
0.7033 |
0.0000 |
|
1.6135 |
0.2852 |
0.0000 |
S3 |
0.8725 |
-0.7388 |
0.0000 |
|
-1.1393 |
0.0959 |
0.0000 |
H4 |
0.5125 |
1.6056 |
0.0000 |
|
0.5136 |
-1.6052 |
0.0000 |
H5 |
-1.9316 |
-0.3010 |
0.0000 |
|
1.3991 |
1.3654 |
0.0000 |
H6 |
-1.8310 |
1.2720 |
0.8854 |
|
2.2294 |
0.0256 |
0.8854 |
H7 |
-1.8310 |
1.2720 |
-0.8854 |
|
2.2294 |
0.0256 |
-0.8854 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.4819 |
1.6194 |
1.1061 |
2.1423 |
2.1342 |
2.1342 |
C2 |
1.4819 |
| 2.7592 |
2.1871 |
1.1012 |
1.1094 |
1.1094 |
S3 |
1.6194 |
2.7592 |
| 2.3719 |
2.8381 |
3.4838 |
3.4838 |
H4 |
1.1061 |
2.1871 |
2.3719 |
| 3.0998 |
2.5273 |
2.5273 |
H5 |
2.1423 |
1.1012 |
2.8381 |
3.0998 |
| 1.8079 |
1.8079 |
H6 |
2.1342 |
1.1094 |
3.4838 |
2.5273 |
1.8079 |
| 1.7709 |
H7 |
2.1342 |
1.1094 |
3.4838 |
2.5273 |
1.8079 |
1.7709 |
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Maximum atom distance is 3.4838Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
S3 |
125.614 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
111.205 |
|
C1 |
C2 |
H6 |
110.064 |
C1 |
C2 |
H7 |
110.064 |
|
C2 |
C1 |
H4 |
114.591 |
S3 |
C1 |
H4 |
119.794 |
|
H5 |
C2 |
H6 |
109.733 |
H5 |
C2 |
H7 |
109.733 |
|
H6 |
C2 |
H7 |
105.905 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.