|
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
B2PLYP/daug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
1.1941 |
0.0000 |
|
1.1929 |
-0.0545 |
0.0000 |
| C2 |
-1.2088 |
-0.0692 |
0.0000 |
|
-0.1243 |
-1.2043 |
0.0000 |
| C3 |
1.2274 |
-0.0317 |
0.0000 |
|
0.0243 |
1.2276 |
0.0000 |
| N4 |
-0.7372 |
-1.2908 |
0.0000 |
|
-1.3231 |
-0.6775 |
0.0000 |
| C5 |
0.6414 |
-1.2749 |
0.0000 |
|
-1.2443 |
0.6990 |
0.0000 |
| H6 |
-2.2673 |
0.1772 |
0.0000 |
|
0.0735 |
-2.2730 |
0.0000 |
| H7 |
2.2819 |
0.2232 |
0.0000 |
|
0.3272 |
2.2693 |
0.0000 |
| H8 |
1.1848 |
-2.2161 |
0.0000 |
|
-2.1597 |
1.2847 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
| S1 |
| 1.7485 |
1.7347 |
2.5920 |
2.5510 |
2.4849 |
2.4799 |
3.6102 |
| C2 |
1.7485 |
| 2.4365 |
1.3094 |
2.2084 |
1.0868 |
3.5029 |
3.2153 |
| C3 |
1.7347 |
2.4365 |
| 2.3334 |
1.3744 |
3.5009 |
1.0849 |
2.1848 |
| N4 |
2.5920 |
1.3094 |
2.3334 |
|
1.3787 |
2.1204 |
3.3774 |
2.1331 |
| C5 |
2.5510 |
2.2084 |
1.3744 |
1.3787 |
| 3.2510 |
2.2216 |
1.0868 |
| H6 |
2.4849 |
1.0868 |
3.5009 |
2.1204 |
3.2510 |
| 4.5494 |
4.2005 |
| H7 |
2.4799 |
3.5029 |
1.0849 |
3.3774 |
2.2216 |
4.5494 |
| 2.6747 |
| H8 |
3.6102 |
3.2153 |
2.1848 |
2.1331 |
1.0868 |
4.2005 |
2.6747 |
|
Maximum atom distance is 4.5494Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
N4 |
115.156 |
|
S1 |
C3 |
C5 |
109.726 |
|
C2 |
S1 |
C3 |
88.772 |
|
C2 |
N4 |
C5 |
110.449 |
|
C3 |
C5 |
N4 |
115.897 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
120.630 |
|
S1 |
C3 |
H7 |
121.444 |
|
C3 |
C5 |
H8 |
124.765 |
|
N4 |
C2 |
H6 |
124.214 |
|
N4 |
C5 |
H8 |
119.338 |
|
C5 |
C3 |
H7 |
128.830 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.