|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
1.1791 |
0.0000 |
|
1.1779 |
0.0522 |
0.0000 |
| C2 |
-1.1987 |
-0.0657 |
0.0000 |
|
-0.0126 |
-1.2004 |
0.0000 |
| C3 |
1.2191 |
-0.0281 |
0.0000 |
|
-0.0820 |
1.2166 |
0.0000 |
| N4 |
-0.7326 |
-1.2781 |
0.0000 |
|
-1.2444 |
-0.7884 |
0.0000 |
| C5 |
0.6358 |
-1.2608 |
0.0000 |
|
-1.2877 |
0.5794 |
0.0000 |
| H6 |
-2.2532 |
0.1808 |
0.0000 |
|
0.2803 |
-2.2430 |
0.0000 |
| H7 |
2.2678 |
0.2278 |
0.0000 |
|
0.1272 |
2.2757 |
0.0000 |
| H8 |
1.1766 |
-2.1996 |
0.0000 |
|
-2.2495 |
1.0782 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
| S1 |
| 1.7281 |
1.7156 |
2.5641 |
2.5213 |
2.4645 |
2.4593 |
3.5777 |
| C2 |
1.7281 |
| 2.4181 |
1.2989 |
2.1894 |
1.0829 |
3.4790 |
3.1931 |
| C3 |
1.7156 |
2.4181 |
| 2.3177 |
1.3637 |
3.4786 |
1.0795 |
2.1719 |
| N4 |
2.5641 |
1.2989 |
2.3177 |
|
1.3685 |
2.1073 |
3.3571 |
2.1200 |
| C5 |
2.5213 |
2.1894 |
1.3637 |
1.3685 |
| 3.2287 |
2.2089 |
1.0835 |
| H6 |
2.4645 |
1.0829 |
3.4786 |
2.1073 |
3.2287 |
| 4.5213 |
4.1749 |
| H7 |
2.4593 |
3.4790 |
1.0795 |
3.3571 |
2.2089 |
4.5213 |
| 2.6613 |
| H8 |
3.5777 |
3.1931 |
2.1719 |
2.1200 |
1.0835 |
4.1749 |
2.6613 |
|
Maximum atom distance is 4.5213Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
N4 |
115.051 |
|
S1 |
C3 |
C5 |
109.396 |
|
C2 |
S1 |
C3 |
89.202 |
|
C2 |
N4 |
C5 |
110.303 |
|
C3 |
C5 |
N4 |
116.049 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
120.764 |
|
S1 |
C3 |
H7 |
121.571 |
|
C3 |
C5 |
H8 |
124.732 |
|
N4 |
C2 |
H6 |
124.186 |
|
N4 |
C5 |
H8 |
119.219 |
|
C5 |
C3 |
H7 |
129.033 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.