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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
HSEh1PBE/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
1.1853 |
0.0000 |
|
1.1841 |
-0.0544 |
0.0000 |
| C2 |
-1.1986 |
-0.0724 |
0.0000 |
|
-0.1273 |
-1.1941 |
0.0000 |
| C3 |
1.2177 |
-0.0344 |
0.0000 |
|
0.0216 |
1.2180 |
0.0000 |
| N4 |
-0.7312 |
-1.2770 |
0.0000 |
|
-1.3093 |
-0.6718 |
0.0000 |
| C5 |
0.6360 |
-1.2621 |
0.0000 |
|
-1.2315 |
0.6932 |
0.0000 |
| H6 |
-2.2526 |
0.1706 |
0.0000 |
|
0.0670 |
-2.2580 |
0.0000 |
| H7 |
2.2667 |
0.2163 |
0.0000 |
|
0.3201 |
2.2543 |
0.0000 |
| H8 |
1.1744 |
-2.1999 |
0.0000 |
|
-2.1437 |
1.2741 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
| S1 |
| 1.7374 |
1.7235 |
2.5686 |
2.5287 |
2.4706 |
2.4651 |
3.5832 |
| C2 |
1.7374 |
| 2.4166 |
1.2921 |
2.1866 |
1.0816 |
3.4773 |
3.1871 |
| C3 |
1.7235 |
2.4166 |
| 2.3114 |
1.3586 |
3.4763 |
1.0785 |
2.1660 |
| N4 |
2.5686 |
1.2921 |
2.3114 |
|
1.3673 |
2.1000 |
3.3492 |
2.1173 |
| C5 |
2.5287 |
2.1866 |
1.3586 |
1.3673 |
| 3.2243 |
2.2010 |
1.0814 |
| H6 |
2.4706 |
1.0816 |
3.4763 |
2.1000 |
3.2243 |
| 4.5195 |
4.1669 |
| H7 |
2.4651 |
3.4773 |
1.0785 |
3.3492 |
2.2010 |
4.5195 |
| 2.6516 |
| H8 |
3.5832 |
3.1871 |
2.1660 |
2.1173 |
1.0814 |
4.1669 |
2.6516 |
|
Maximum atom distance is 4.5195Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
N4 |
115.171 |
|
S1 |
C3 |
C5 |
109.693 |
|
C2 |
S1 |
C3 |
88.575 |
|
C2 |
N4 |
C5 |
110.580 |
|
C3 |
C5 |
N4 |
115.981 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
120.640 |
|
S1 |
C3 |
H7 |
121.516 |
|
C3 |
C5 |
H8 |
124.788 |
|
N4 |
C2 |
H6 |
124.189 |
|
N4 |
C5 |
H8 |
119.231 |
|
C5 |
C3 |
H7 |
128.790 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.