|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3CHS (Thioacetaldehyde)
1A' C1
1910171554
InChI=1S/C2H4S/c1-2-3/h2H,1H3 INChIKey=QJFUMFCCMJJLIE-UHFFFAOYSA-N
PBEPBEultrafine/daug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6283 |
0.0000 |
|
-0.3635 |
0.5124 |
0.0000 |
| C2 |
-1.4892 |
0.7320 |
0.0000 |
|
-1.6382 |
-0.2647 |
0.0000 |
| S3 |
0.8760 |
-0.7582 |
0.0000 |
|
1.1532 |
-0.1115 |
0.0000 |
| H4 |
0.5371 |
1.5978 |
0.0000 |
|
-0.4865 |
1.6140 |
0.0000 |
| H5 |
-1.9718 |
-0.2590 |
0.0000 |
|
-1.4584 |
-1.3521 |
0.0000 |
| H6 |
-1.8228 |
1.3153 |
0.8839 |
|
-2.2477 |
0.0181 |
0.8839 |
| H7 |
-1.8228 |
1.3153 |
-0.8839 |
|
-2.2477 |
0.0181 |
-0.8839 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4928 |
1.6400 |
1.1084 |
2.1622 |
2.1391 |
2.1391 |
| C2 |
1.4928 |
| 2.7955 |
2.2035 |
1.1022 |
1.1103 |
1.1103 |
| S3 |
1.6400 |
2.7955 |
| 2.3803 |
2.8912 |
3.5162 |
3.5162 |
| H4 |
1.1084 |
2.2035 |
2.3803 |
| 3.1213 |
2.5358 |
2.5358 |
| H5 |
2.1622 |
1.1022 |
2.8912 |
3.1213 |
| 1.8116 |
1.8116 |
| H6 |
2.1391 |
1.1103 |
3.5162 |
2.5358 |
1.8116 |
| 1.7679 |
| H7 |
2.1391 |
1.1103 |
3.5162 |
2.5358 |
1.8116 |
1.7679 |
|
Maximum atom distance is 3.5162Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
S3 |
126.269 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.980 |
|
C1 |
C2 |
H6 |
109.644 |
|
C1 |
C2 |
H7 |
109.644 |
|
C2 |
C1 |
H4 |
115.000 |
|
S3 |
C1 |
H4 |
118.731 |
|
H5 |
C2 |
H6 |
109.926 |
|
H5 |
C2 |
H7 |
109.926 |
|
H6 |
C2 |
H7 |
105.518 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.