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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
BLYP/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
1.1940 |
0.0000 |
|
1.1927 |
-0.0561 |
0.0000 |
| C2 |
-1.2127 |
-0.0722 |
0.0000 |
|
-0.1291 |
-1.2080 |
0.0000 |
| C3 |
1.2270 |
-0.0295 |
0.0000 |
|
0.0282 |
1.2270 |
0.0000 |
| N4 |
-0.7356 |
-1.2912 |
0.0000 |
|
-1.3243 |
-0.6742 |
0.0000 |
| C5 |
0.6445 |
-1.2733 |
0.0000 |
|
-1.2416 |
0.7036 |
0.0000 |
| H6 |
-2.2704 |
0.1721 |
0.0000 |
|
0.0653 |
-2.2760 |
0.0000 |
| H7 |
2.2791 |
0.2267 |
0.0000 |
|
0.3335 |
2.2659 |
0.0000 |
| H8 |
1.1879 |
-2.2137 |
0.0000 |
|
-2.1554 |
1.2906 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
| S1 |
| 1.7532 |
1.7327 |
2.5918 |
2.5501 |
2.4898 |
2.4758 |
3.6088 |
| C2 |
1.7532 |
| 2.4401 |
1.3090 |
2.2117 |
1.0856 |
3.5045 |
3.2169 |
| C3 |
1.7327 |
2.4401 |
| 2.3332 |
1.3734 |
3.5032 |
1.0828 |
2.1845 |
| N4 |
2.5918 |
1.3090 |
2.3332 |
|
1.3803 |
2.1206 |
3.3753 |
2.1333 |
| C5 |
2.5501 |
2.2117 |
1.3734 |
1.3803 |
| 3.2536 |
2.2185 |
1.0861 |
| H6 |
2.4898 |
1.0856 |
3.5032 |
2.1206 |
3.2536 |
| 4.5498 |
4.2015 |
| H7 |
2.4758 |
3.5045 |
1.0828 |
3.3753 |
2.2185 |
4.5498 |
| 2.6732 |
| H8 |
3.6088 |
3.2169 |
2.1845 |
2.1333 |
1.0861 |
4.2015 |
2.6732 |
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Maximum atom distance is 4.5498Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
N4 |
114.863 |
|
S1 |
C3 |
C5 |
109.823 |
|
C2 |
S1 |
C3 |
88.846 |
|
C2 |
N4 |
C5 |
110.630 |
|
C3 |
C5 |
N4 |
115.837 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
120.756 |
|
S1 |
C3 |
H7 |
121.394 |
|
C3 |
C5 |
H8 |
124.885 |
|
N4 |
C2 |
H6 |
124.381 |
|
N4 |
C5 |
H8 |
119.278 |
|
C5 |
C3 |
H7 |
128.782 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.