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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
B3PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
1.1870 |
0.0000 |
|
1.1855 |
-0.0580 |
0.0000 |
| C2 |
-1.2006 |
-0.0708 |
0.0000 |
|
-0.1293 |
-1.1957 |
0.0000 |
| C3 |
1.2206 |
-0.0302 |
0.0000 |
|
0.0294 |
1.2206 |
0.0000 |
| N4 |
-0.7344 |
-1.2838 |
0.0000 |
|
-1.3182 |
-0.6708 |
0.0000 |
| C5 |
0.6377 |
-1.2650 |
0.0000 |
|
-1.2323 |
0.6987 |
0.0000 |
| H6 |
-2.2570 |
0.1738 |
0.0000 |
|
0.0634 |
-2.2628 |
0.0000 |
| H7 |
2.2722 |
0.2224 |
0.0000 |
|
0.3330 |
2.2586 |
0.0000 |
| H8 |
1.1791 |
-2.2047 |
0.0000 |
|
-2.1445 |
1.2853 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
| S1 |
| 1.7388 |
1.7238 |
2.5776 |
2.5335 |
2.4739 |
2.4685 |
3.5908 |
| C2 |
1.7388 |
| 2.4215 |
1.2996 |
2.1921 |
1.0843 |
3.4851 |
3.1963 |
| C3 |
1.7238 |
2.4215 |
| 2.3224 |
1.3654 |
3.4835 |
1.0815 |
2.1749 |
| N4 |
2.5776 |
1.2996 |
2.3224 |
|
1.3722 |
2.1078 |
3.3627 |
2.1235 |
| C5 |
2.5335 |
2.1921 |
1.3654 |
1.3722 |
| 3.2325 |
2.2099 |
1.0845 |
| H6 |
2.4739 |
1.0843 |
3.4835 |
2.1078 |
3.2325 |
| 4.5294 |
4.1789 |
| H7 |
2.4685 |
3.4851 |
1.0815 |
3.3627 |
2.2099 |
4.5294 |
| 2.6619 |
| H8 |
3.5908 |
3.1963 |
2.1749 |
2.1235 |
1.0845 |
4.1789 |
2.6619 |
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Maximum atom distance is 4.5294Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
N4 |
115.308 |
|
S1 |
C3 |
C5 |
109.649 |
|
C2 |
S1 |
C3 |
88.749 |
|
C2 |
N4 |
C5 |
110.236 |
|
C3 |
C5 |
N4 |
116.058 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
120.633 |
|
S1 |
C3 |
H7 |
121.574 |
|
C3 |
C5 |
H8 |
124.786 |
|
N4 |
C2 |
H6 |
124.059 |
|
N4 |
C5 |
H8 |
119.155 |
|
C5 |
C3 |
H7 |
128.777 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.