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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
mPW1PW91/cc-pV(T+d)Z
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6165 |
0.0000 |
|
-0.3496 |
0.5078 |
0.0000 |
| C2 |
-1.4809 |
0.7050 |
0.0000 |
|
-1.6196 |
-0.2592 |
0.0000 |
| S3 |
0.8717 |
-0.7355 |
0.0000 |
|
1.1351 |
-0.1115 |
0.0000 |
| H4 |
0.5160 |
1.5779 |
0.0000 |
|
-0.4698 |
1.5922 |
0.0000 |
| H5 |
-1.9423 |
-0.2788 |
0.0000 |
|
-1.4417 |
-1.3311 |
0.0000 |
| H6 |
-1.8176 |
1.2704 |
0.8740 |
|
-2.2176 |
0.0157 |
0.8740 |
| H7 |
-1.8176 |
1.2704 |
-0.8740 |
|
-2.2176 |
0.0157 |
-0.8740 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4836 |
1.6087 |
1.0911 |
2.1387 |
2.1202 |
2.1202 |
| C2 |
1.4836 |
| 2.7586 |
2.1794 |
1.0866 |
1.0941 |
1.0941 |
| S3 |
1.6087 |
2.7586 |
| 2.3406 |
2.8508 |
3.4670 |
3.4670 |
| H4 |
1.0911 |
2.1794 |
2.3406 |
| 3.0807 |
2.5108 |
2.5108 |
| H5 |
2.1387 |
1.0866 |
2.8508 |
3.0807 |
| 1.7832 |
1.7832 |
| H6 |
2.1202 |
1.0941 |
3.4670 |
2.5108 |
1.7832 |
| 1.7480 |
| H7 |
2.1202 |
1.0941 |
3.4670 |
2.5108 |
1.7832 |
1.7480 |
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Maximum atom distance is 3.4670Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
S3 |
126.231 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.706 |
|
C1 |
C2 |
H6 |
109.755 |
|
C1 |
C2 |
H7 |
109.755 |
|
C2 |
C1 |
H4 |
114.802 |
|
S3 |
C1 |
H4 |
118.967 |
|
H5 |
C2 |
H6 |
109.712 |
|
H5 |
C2 |
H7 |
109.712 |
|
H6 |
C2 |
H7 |
106.042 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.