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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
CCSD/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
0.0000 |
1.1894 |
0.0000 |
|
1.1880 |
0.0564 |
0.0000 |
| C2 |
-1.1949 |
-0.0675 |
0.0000 |
|
-0.0108 |
-1.1968 |
0.0000 |
| C3 |
1.2191 |
-0.0319 |
0.0000 |
|
-0.0896 |
1.2163 |
0.0000 |
| N4 |
-0.7425 |
-1.2870 |
0.0000 |
|
-1.2504 |
-0.8026 |
0.0000 |
| C5 |
0.6418 |
-1.2690 |
0.0000 |
|
-1.2980 |
0.5809 |
0.0000 |
| H6 |
-2.2506 |
0.1785 |
0.0000 |
|
0.2850 |
-2.2396 |
0.0000 |
| H7 |
2.2704 |
0.2190 |
0.0000 |
|
0.1111 |
2.2782 |
0.0000 |
| H8 |
1.1812 |
-2.2084 |
0.0000 |
|
-2.2619 |
1.0753 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
| S1 |
| 1.7342 |
1.7256 |
2.5853 |
2.5407 |
2.4672 |
2.4691 |
3.5972 |
| C2 |
1.7342 |
| 2.4143 |
1.3008 |
2.1948 |
1.0840 |
3.4771 |
3.1984 |
| C3 |
1.7256 |
2.4143 |
| 2.3288 |
1.3652 |
3.4761 |
1.0808 |
2.1768 |
| N4 |
2.5853 |
1.3008 |
2.3288 |
|
1.3843 |
2.1029 |
3.3683 |
2.1330 |
| C5 |
2.5407 |
2.1948 |
1.3652 |
1.3843 |
| 3.2343 |
2.2060 |
1.0833 |
| H6 |
2.4672 |
1.0840 |
3.4761 |
2.1029 |
3.2343 |
| 4.5212 |
4.1803 |
| H7 |
2.4691 |
3.4771 |
1.0808 |
3.3683 |
2.2060 |
4.5212 |
| 2.6605 |
| H8 |
3.5972 |
3.1984 |
2.1768 |
2.1330 |
1.0833 |
4.1803 |
2.6605 |
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Maximum atom distance is 4.5212Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
N4 |
116.093 |
|
S1 |
C3 |
C5 |
110.030 |
|
C2 |
S1 |
C3 |
88.503 |
|
C2 |
N4 |
C5 |
109.607 |
|
C3 |
C5 |
N4 |
115.767 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C2 |
H6 |
120.435 |
|
S1 |
C3 |
H7 |
121.528 |
|
C3 |
C5 |
H8 |
125.113 |
|
N4 |
C2 |
H6 |
123.472 |
|
N4 |
C5 |
H8 |
119.120 |
|
C5 |
C3 |
H7 |
128.441 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.