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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
HF/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
1.1822 |
0.0000 |
|
1.1813 |
-0.0481 |
0.0000 |
| C2 |
-1.1961 |
-0.0696 |
0.0000 |
|
-0.1181 |
-1.1923 |
0.0000 |
| C3 |
1.2226 |
-0.0448 |
0.0000 |
|
0.0050 |
1.2234 |
0.0000 |
| N4 |
-0.7400 |
-1.2635 |
0.0000 |
|
-1.2925 |
-0.6880 |
0.0000 |
| C5 |
0.6388 |
-1.2582 |
0.0000 |
|
-1.2311 |
0.6894 |
0.0000 |
| H6 |
-2.2481 |
0.1690 |
0.0000 |
|
0.0774 |
-2.2531 |
0.0000 |
| H7 |
2.2715 |
0.1929 |
0.0000 |
|
0.2851 |
2.2618 |
0.0000 |
| H8 |
1.1652 |
-2.1982 |
0.0000 |
|
-2.1490 |
1.2536 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
| S1 |
| 1.7314 |
1.7322 |
2.5552 |
2.5226 |
2.4659 |
2.4776 |
3.5756 |
| C2 |
1.7314 |
| 2.4189 |
1.2781 |
2.1862 |
1.0787 |
3.4775 |
3.1792 |
| C3 |
1.7322 |
2.4189 |
| 2.3102 |
1.3465 |
3.4773 |
1.0755 |
2.1542 |
| N4 |
2.5552 |
1.2781 |
2.3102 |
|
1.3788 |
2.0800 |
3.3452 |
2.1222 |
| C5 |
2.5226 |
2.1862 |
1.3465 |
1.3788 |
| 3.2204 |
2.1843 |
1.0775 |
| H6 |
2.4659 |
1.0787 |
3.4773 |
2.0800 |
3.2204 |
| 4.5197 |
4.1539 |
| H7 |
2.4776 |
3.4775 |
1.0755 |
3.3452 |
2.1843 |
4.5197 |
| 2.6346 |
| H8 |
3.5756 |
3.1792 |
2.1542 |
2.1222 |
1.0775 |
4.1539 |
2.6346 |
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Maximum atom distance is 4.5197Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
N4 |
115.396 |
|
S1 |
C3 |
C5 |
109.406 |
|
C2 |
S1 |
C3 |
88.594 |
|
C2 |
N4 |
C5 |
110.686 |
|
C3 |
C5 |
N4 |
115.918 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
120.924 |
|
S1 |
C3 |
H7 |
122.131 |
|
C3 |
C5 |
H8 |
125.053 |
|
N4 |
C2 |
H6 |
123.681 |
|
N4 |
C5 |
H8 |
119.029 |
|
C5 |
C3 |
H7 |
128.463 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.