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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
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
1.2450 |
0.0000 |
|
1.2433 |
0.0661 |
0.0000 |
| C2 |
-1.2483 |
-0.1021 |
0.0000 |
|
-0.0356 |
-1.2519 |
0.0000 |
| C3 |
1.2566 |
-0.0578 |
0.0000 |
|
-0.1245 |
1.2517 |
0.0000 |
| N4 |
-0.7479 |
-1.3182 |
0.0000 |
|
-1.2766 |
-0.8169 |
0.0000 |
| C5 |
0.6650 |
-1.3034 |
0.0000 |
|
-1.3369 |
0.5948 |
0.0000 |
| H6 |
-2.3037 |
0.1384 |
0.0000 |
|
0.2606 |
-2.2931 |
0.0000 |
| H7 |
2.3067 |
0.1973 |
0.0000 |
|
0.0745 |
2.3139 |
0.0000 |
| H8 |
1.1923 |
-2.2493 |
0.0000 |
|
-2.3095 |
1.0712 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
| S1 |
| 1.8365 |
1.8101 |
2.6701 |
2.6338 |
2.5557 |
2.5335 |
3.6921 |
| C2 |
1.8365 |
| 2.5052 |
1.3150 |
2.2592 |
1.0825 |
3.5676 |
3.2507 |
| C3 |
1.8101 |
2.5052 |
| 2.3678 |
1.3789 |
3.5657 |
1.0807 |
2.1924 |
| N4 |
2.6701 |
1.3150 |
2.3678 |
|
1.4130 |
2.1313 |
3.4099 |
2.1521 |
| C5 |
2.6338 |
2.2592 |
1.3789 |
1.4130 |
| 3.3004 |
2.2242 |
1.0829 |
| H6 |
2.5557 |
1.0825 |
3.5657 |
2.1313 |
3.3004 |
| 4.6108 |
4.2336 |
| H7 |
2.5335 |
3.5676 |
1.0807 |
3.4099 |
2.2242 |
4.6108 |
| 2.6884 |
| H8 |
3.6921 |
3.2507 |
2.1924 |
2.1521 |
1.0829 |
4.2336 |
2.6884 |
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Maximum atom distance is 4.6108Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
N4 |
114.818 |
|
S1 |
C3 |
C5 |
110.633 |
|
C2 |
S1 |
C3 |
86.782 |
|
C2 |
N4 |
C5 |
111.765 |
|
C3 |
C5 |
N4 |
116.002 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
119.979 |
|
S1 |
C3 |
H7 |
120.311 |
|
C3 |
C5 |
H8 |
125.459 |
|
N4 |
C2 |
H6 |
125.203 |
|
N4 |
C5 |
H8 |
118.540 |
|
C5 |
C3 |
H7 |
129.055 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.