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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
CCD/6-31G(2df,p)
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
1.1828 |
0.0000 |
|
1.1816 |
0.0529 |
0.0000 |
C2 |
-1.1956 |
-0.0658 |
0.0000 |
|
-0.0123 |
-1.1974 |
0.0000 |
C3 |
1.2192 |
-0.0320 |
0.0000 |
|
-0.0865 |
1.2165 |
0.0000 |
N4 |
-0.7392 |
-1.2801 |
0.0000 |
|
-1.2457 |
-0.7957 |
0.0000 |
C5 |
0.6399 |
-1.2618 |
0.0000 |
|
-1.2892 |
0.5828 |
0.0000 |
H6 |
-2.2482 |
0.1772 |
0.0000 |
|
0.2776 |
-2.2380 |
0.0000 |
H7 |
2.2672 |
0.2171 |
0.0000 |
|
0.1154 |
2.2746 |
0.0000 |
H8 |
1.1749 |
-2.2001 |
0.0000 |
|
-2.2505 |
1.0753 |
0.0000 |
Atom - Atom Distances (Å)
|
S1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
S1 |
| 1.7287 |
1.7210 |
2.5714 |
2.5269 |
2.4628 |
2.4643 |
3.5811 |
C2 |
1.7287 |
| 2.4150 |
1.2972 |
2.1908 |
1.0803 |
3.4743 |
3.1898 |
C3 |
1.7210 |
2.4150 |
| 2.3223 |
1.3594 |
3.4737 |
1.0772 |
2.1686 |
N4 |
2.5714 |
1.2972 |
2.3223 |
|
1.3792 |
2.0978 |
3.3585 |
2.1237 |
C5 |
2.5269 |
2.1908 |
1.3594 |
1.3792 |
| 3.2268 |
2.1989 |
1.0801 |
H6 |
2.4628 |
1.0803 |
3.4737 |
2.0978 |
3.2268 |
| 4.5156 |
4.1677 |
H7 |
2.4643 |
3.4743 |
1.0772 |
3.3585 |
2.1989 |
4.5156 |
| 2.6525 |
H8 |
3.5811 |
3.1898 |
2.1686 |
2.1237 |
1.0801 |
4.1677 |
2.6525 |
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Maximum atom distance is 4.5156Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
C2 |
N4 |
115.642 |
|
S1 |
C3 |
C5 |
109.674 |
C2 |
S1 |
C3 |
88.863 |
|
C2 |
N4 |
C5 |
109.841 |
C3 |
C5 |
N4 |
115.981 |
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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 |
121.737 |
C3 |
C5 |
H8 |
125.085 |
|
N4 |
C2 |
H6 |
123.602 |
N4 |
C5 |
H8 |
118.934 |
|
C5 |
C3 |
H7 |
128.590 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.