|
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
B97D3/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6248 |
0.0000 |
|
-0.3579 |
0.5122 |
0.0000 |
| C2 |
-1.4945 |
0.7241 |
0.0000 |
|
-1.6398 |
-0.2625 |
0.0000 |
| S3 |
0.8799 |
-0.7513 |
0.0000 |
|
1.1516 |
-0.1119 |
0.0000 |
| H4 |
0.5195 |
1.5961 |
0.0000 |
|
-0.4884 |
1.6059 |
0.0000 |
| H5 |
-1.9701 |
-0.2632 |
0.0000 |
|
-1.4642 |
-1.3442 |
0.0000 |
| H6 |
-1.8301 |
1.2976 |
0.8817 |
|
-2.2434 |
0.0154 |
0.8817 |
| H7 |
-1.8301 |
1.2976 |
-0.8817 |
|
-2.2434 |
0.0154 |
-0.8817 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4978 |
1.6334 |
1.1015 |
2.1610 |
2.1400 |
2.1400 |
| C2 |
1.4978 |
| 2.7955 |
2.1947 |
1.0959 |
1.1041 |
1.1041 |
| S3 |
1.6334 |
2.7955 |
| 2.3749 |
2.8915 |
3.5100 |
3.5100 |
| H4 |
1.1015 |
2.1947 |
2.3749 |
| 3.1073 |
2.5274 |
2.5274 |
| H5 |
2.1610 |
1.0959 |
2.8915 |
3.1073 |
| 1.7981 |
1.7981 |
| H6 |
2.1400 |
1.1041 |
3.5100 |
2.5274 |
1.7981 |
| 1.7635 |
| H7 |
2.1400 |
1.1041 |
3.5100 |
2.5274 |
1.7981 |
1.7635 |
|
Maximum atom distance is 3.5100Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
S3 |
126.395 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.922 |
|
C1 |
C2 |
H6 |
109.741 |
|
C1 |
C2 |
H7 |
109.741 |
|
C2 |
C1 |
H4 |
114.341 |
|
S3 |
C1 |
H4 |
119.264 |
|
H5 |
C2 |
H6 |
109.634 |
|
H5 |
C2 |
H7 |
109.634 |
|
H6 |
C2 |
H7 |
105.994 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.