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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
MP3/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.6262 |
0.0000 |
|
-0.3511 |
0.5185 |
0.0000 |
C2 |
-1.5035 |
0.7008 |
0.0000 |
|
-1.6379 |
-0.2627 |
0.0000 |
S3 |
0.8853 |
-0.7367 |
0.0000 |
|
1.1461 |
-0.1136 |
0.0000 |
H4 |
0.5107 |
1.6035 |
0.0000 |
|
-0.4762 |
1.6140 |
0.0000 |
H5 |
-1.9540 |
-0.3026 |
0.0000 |
|
-1.4483 |
-1.3461 |
0.0000 |
H6 |
-1.8500 |
1.2622 |
0.8871 |
|
-2.2396 |
0.0079 |
0.8871 |
H7 |
-1.8500 |
1.2622 |
-0.8871 |
|
-2.2396 |
0.0079 |
-0.8871 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
C1 |
|
1.5054 |
1.6251 |
1.1027 |
2.1635 |
2.1481 |
2.1481 |
C2 |
1.5054 |
| 2.7879 |
2.2072 |
1.0999 |
1.1056 |
1.1056 |
S3 |
1.6251 |
2.7879 |
| 2.3699 |
2.8723 |
3.5021 |
3.5021 |
H4 |
1.1027 |
2.2072 |
2.3699 |
| 3.1157 |
2.5449 |
2.5449 |
H5 |
2.1635 |
1.0999 |
2.8723 |
3.1157 |
| 1.8018 |
1.8018 |
H6 |
2.1481 |
1.1056 |
3.5021 |
2.5449 |
1.8018 |
| 1.7743 |
H7 |
2.1481 |
1.1056 |
3.5021 |
2.5449 |
1.8018 |
1.7743 |
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Maximum atom distance is 3.5021Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
S3 |
125.847 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H5 |
111.338 |
|
C1 |
C2 |
H6 |
109.767 |
C1 |
C2 |
H7 |
109.767 |
|
C2 |
C1 |
H4 |
114.749 |
S3 |
C1 |
H4 |
119.403 |
|
H5 |
C2 |
H6 |
109.569 |
H5 |
C2 |
H7 |
109.569 |
|
H6 |
C2 |
H7 |
106.722 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.