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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
Maximum atom distance is 4.5156Å between atoms H6 and H7.
picture of Thiazole
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
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.