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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for (Thioacetaldehyde)
1A' C1
1910171554
InChI=1S/C2H4S/c1-2-3/h2H,1H3 INChIKey=QJFUMFCCMJJLIE-UHFFFAOYSA-N
M06-2X/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6430 |
0.0000 |
|
0.3625 |
-0.5311 |
0.0000 |
| C2 |
-1.4940 |
0.7281 |
0.0000 |
|
1.6444 |
0.2410 |
0.0000 |
| S3 |
0.8780 |
-0.7587 |
0.0000 |
|
-1.1529 |
0.1316 |
0.0000 |
| H4 |
0.5257 |
1.5979 |
0.0000 |
|
0.4667 |
-1.6161 |
0.0000 |
| H5 |
-1.9458 |
-0.2648 |
0.0000 |
|
1.4578 |
1.3157 |
0.0000 |
| H6 |
-1.8320 |
1.2896 |
0.8816 |
|
2.2401 |
-0.0323 |
0.8816 |
| H7 |
-1.8320 |
1.2896 |
-0.8816 |
|
2.2401 |
-0.0323 |
-0.8816 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
S3 |
H4 |
H5 |
H6 |
H7 |
| C1 |
|
1.4964 |
1.6540 |
1.0900 |
2.1472 |
2.1334 |
2.1334 |
| C2 |
1.4964 |
| 2.7994 |
2.1991 |
1.0908 |
1.0985 |
1.0985 |
| S3 |
1.6540 |
2.7994 |
| 2.3828 |
2.8666 |
3.5095 |
3.5095 |
| H4 |
1.0900 |
2.1991 |
2.3828 |
| 3.0948 |
2.5359 |
2.5359 |
| H5 |
2.1472 |
1.0908 |
2.8666 |
3.0948 |
| 1.7906 |
1.7906 |
| H6 |
2.1334 |
1.0985 |
3.5095 |
2.5359 |
1.7906 |
| 1.7631 |
| H7 |
2.1334 |
1.0985 |
3.5095 |
2.5359 |
1.7906 |
1.7631 |
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Maximum atom distance is 3.5095Å
between atoms S3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
S3 |
125.320 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H5 |
111.208 |
|
C1 |
C2 |
H6 |
109.647 |
|
C1 |
C2 |
H7 |
109.647 |
|
C2 |
C1 |
H4 |
115.578 |
|
S3 |
C1 |
H4 |
119.102 |
|
H5 |
C2 |
H6 |
109.747 |
|
H5 |
C2 |
H7 |
109.747 |
|
H6 |
C2 |
H7 |
106.741 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.