|
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
QCISD/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
1.1905 |
0.0000 |
|
1.1891 |
0.0568 |
0.0000 |
| C2 |
-1.1957 |
-0.0683 |
0.0000 |
|
-0.0112 |
-1.1976 |
0.0000 |
| C3 |
1.2197 |
-0.0321 |
0.0000 |
|
-0.0903 |
1.2168 |
0.0000 |
| N4 |
-0.7427 |
-1.2881 |
0.0000 |
|
-1.2512 |
-0.8033 |
0.0000 |
| C5 |
0.6422 |
-1.2694 |
0.0000 |
|
-1.2986 |
0.5809 |
0.0000 |
| H6 |
-2.2516 |
0.1779 |
0.0000 |
|
0.2851 |
-2.2405 |
0.0000 |
| H7 |
2.2711 |
0.2192 |
0.0000 |
|
0.1105 |
2.2790 |
0.0000 |
| H8 |
1.1819 |
-2.2089 |
0.0000 |
|
-2.2628 |
1.0752 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
| S1 |
| 1.7362 |
1.7270 |
2.5875 |
2.5424 |
2.4688 |
2.4701 |
3.5990 |
| C2 |
1.7362 |
| 2.4157 |
1.3012 |
2.1956 |
1.0842 |
3.4787 |
3.1993 |
| C3 |
1.7270 |
2.4157 |
| 2.3300 |
1.3655 |
3.4777 |
1.0810 |
2.1772 |
| N4 |
2.5875 |
1.3012 |
2.3300 |
|
1.3851 |
2.1038 |
3.3697 |
2.1336 |
| C5 |
2.5424 |
2.1956 |
1.3655 |
1.3851 |
| 3.2356 |
2.2066 |
1.0835 |
| H6 |
2.4688 |
1.0842 |
3.4777 |
2.1038 |
3.2356 |
| 4.5229 |
4.1816 |
| H7 |
2.4701 |
3.4787 |
1.0810 |
3.3697 |
2.2066 |
4.5229 |
| 2.6612 |
| H8 |
3.5990 |
3.1993 |
2.1772 |
2.1336 |
1.0835 |
4.1816 |
2.6612 |
|
Maximum atom distance is 4.5229Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
N4 |
116.100 |
|
S1 |
C3 |
C5 |
110.047 |
|
C2 |
S1 |
C3 |
88.460 |
|
C2 |
N4 |
C5 |
109.600 |
|
C3 |
C5 |
N4 |
115.793 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
120.400 |
|
S1 |
C3 |
H7 |
121.492 |
|
C3 |
C5 |
H8 |
125.104 |
|
N4 |
C2 |
H6 |
123.500 |
|
N4 |
C5 |
H8 |
119.102 |
|
C5 |
C3 |
H7 |
128.461 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.