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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
QCISD(T)/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
1.2045 |
0.0000 |
|
1.2032 |
0.0560 |
0.0000 |
| C2 |
-1.2122 |
-0.0698 |
0.0000 |
|
-0.0134 |
-1.2141 |
0.0000 |
| C3 |
1.2347 |
-0.0326 |
0.0000 |
|
-0.0899 |
1.2318 |
0.0000 |
| N4 |
-0.7470 |
-1.3031 |
0.0000 |
|
-1.2670 |
-0.8067 |
0.0000 |
| C5 |
0.6471 |
-1.2842 |
0.0000 |
|
-1.3129 |
0.5868 |
0.0000 |
| H6 |
-2.2774 |
0.1763 |
0.0000 |
|
0.2819 |
-2.2668 |
0.0000 |
| H7 |
2.2957 |
0.2257 |
0.0000 |
|
0.1188 |
2.3037 |
0.0000 |
| H8 |
1.1928 |
-2.2314 |
0.0000 |
|
-2.2844 |
1.0879 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
| S1 |
| 1.7588 |
1.7478 |
2.6165 |
2.5715 |
2.4988 |
2.4956 |
3.6371 |
| C2 |
1.7588 |
| 2.4472 |
1.3181 |
2.2208 |
1.0933 |
3.5203 |
3.2337 |
| C3 |
1.7478 |
2.4472 |
| 2.3540 |
1.3827 |
3.5183 |
1.0920 |
2.1992 |
| N4 |
2.6165 |
1.3181 |
2.3540 |
|
1.3942 |
2.1286 |
3.4052 |
2.1505 |
| C5 |
2.5715 |
2.2208 |
1.3827 |
1.3942 |
| 3.2690 |
2.2356 |
1.0931 |
| H6 |
2.4988 |
1.0933 |
3.5183 |
2.1286 |
3.2690 |
| 4.5734 |
4.2237 |
| H7 |
2.4956 |
3.5203 |
1.0920 |
3.4052 |
2.2356 |
4.5734 |
| 2.6933 |
| H8 |
3.6371 |
3.2337 |
2.1992 |
2.1505 |
1.0931 |
4.2237 |
2.6933 |
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Maximum atom distance is 4.5734Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
N4 |
115.763 |
|
S1 |
C3 |
C5 |
109.909 |
|
C2 |
S1 |
C3 |
88.514 |
|
C2 |
N4 |
C5 |
109.891 |
|
C3 |
C5 |
N4 |
115.923 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
120.558 |
|
S1 |
C3 |
H7 |
121.260 |
|
C3 |
C5 |
H8 |
124.908 |
|
N4 |
C2 |
H6 |
123.679 |
|
N4 |
C5 |
H8 |
119.169 |
|
C5 |
C3 |
H7 |
128.831 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.