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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 C3H3NS (Thiazole)
1A' CS
1910171554
InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H INChIKey=FZWLAAWBMGSTSO-UHFFFAOYSA-N
wB97X-D/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
1.2364 |
0.0000 |
|
1.2351 |
-0.0551 |
0.0000 |
| C2 |
-1.2388 |
-0.0941 |
0.0000 |
|
-0.1491 |
-1.2334 |
0.0000 |
| C3 |
1.2539 |
-0.0482 |
0.0000 |
|
0.0077 |
1.2548 |
0.0000 |
| N4 |
-0.7504 |
-1.3159 |
0.0000 |
|
-1.3480 |
-0.6911 |
0.0000 |
| C5 |
0.6597 |
-1.3039 |
0.0000 |
|
-1.2733 |
0.7171 |
0.0000 |
| H6 |
-2.2967 |
0.1525 |
0.0000 |
|
0.0501 |
-2.3012 |
0.0000 |
| H7 |
2.3081 |
0.2037 |
0.0000 |
|
0.3063 |
2.2968 |
0.0000 |
| H8 |
1.1932 |
-2.2498 |
0.0000 |
|
-2.1945 |
1.2922 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
| S1 |
| 1.8179 |
1.7950 |
2.6603 |
2.6245 |
2.5395 |
2.5286 |
3.6847 |
| C2 |
1.8179 |
| 2.4931 |
1.3158 |
2.2512 |
1.0862 |
3.5594 |
3.2499 |
| C3 |
1.7950 |
2.4931 |
| 2.3716 |
1.3892 |
3.5562 |
1.0839 |
2.2025 |
| N4 |
2.6603 |
1.3158 |
2.3716 |
|
1.4102 |
2.1324 |
3.4152 |
2.1564 |
| C5 |
2.6245 |
2.2512 |
1.3892 |
1.4102 |
| 3.2956 |
2.2339 |
1.0860 |
| H6 |
2.5395 |
1.0862 |
3.5562 |
2.1324 |
3.2956 |
| 4.6050 |
4.2368 |
| H7 |
2.5286 |
3.5594 |
1.0839 |
3.4152 |
2.2339 |
4.6050 |
| 2.6950 |
| H8 |
3.6847 |
3.2499 |
2.2025 |
2.1564 |
1.0860 |
4.2368 |
2.6950 |
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Maximum atom distance is 4.6050Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
N4 |
115.255 |
|
S1 |
C3 |
C5 |
110.369 |
|
C2 |
S1 |
C3 |
87.267 |
|
C2 |
N4 |
C5 |
111.301 |
|
C3 |
C5 |
N4 |
115.809 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
119.837 |
|
S1 |
C3 |
H7 |
120.872 |
|
C3 |
C5 |
H8 |
125.255 |
|
N4 |
C2 |
H6 |
124.908 |
|
N4 |
C5 |
H8 |
118.936 |
|
C5 |
C3 |
H7 |
128.760 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.