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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

HF/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 1.1822 0.0000   1.1813 -0.0481 0.0000
C2 -1.1961 -0.0696 0.0000   -0.1181 -1.1923 0.0000
C3 1.2226 -0.0448 0.0000   0.0050 1.2234 0.0000
N4 -0.7400 -1.2635 0.0000   -1.2925 -0.6880 0.0000
C5 0.6388 -1.2582 0.0000   -1.2311 0.6894 0.0000
H6 -2.2481 0.1690 0.0000   0.0774 -2.2531 0.0000
H7 2.2715 0.1929 0.0000   0.2851 2.2618 0.0000
H8 1.1652 -2.1982 0.0000   -2.1490 1.2536 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 N4 C5 H6 H7 H8
S1 1.7314 1.7322 2.5552 2.5226 2.4659 2.4776 3.5756
C2 1.7314 2.4189 1.2781 2.1862 1.0787 3.4775 3.1792
C3 1.7322 2.4189 2.3102 1.3465 3.4773 1.0755 2.1542
N4 2.5552 1.2781 2.3102 1.3788 2.0800 3.3452 2.1222
C5 2.5226 2.1862 1.3465 1.3788 3.2204 2.1843 1.0775
H6 2.4659 1.0787 3.4773 2.0800 3.2204 4.5197 4.1539
H7 2.4776 3.4775 1.0755 3.3452 2.1843 4.5197 2.6346
H8 3.5756 3.1792 2.1542 2.1222 1.0775 4.1539 2.6346
Maximum atom distance is 4.5197Å 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 115.396 S1 C3 C5 109.406
C2 S1 C3 88.594 C2 N4 C5 110.686
C3 C5 N4 115.918
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 120.924 S1 C3 H7 122.131
C3 C5 H8 125.053 N4 C2 H6 123.681
N4 C5 H8 119.029 C5 C3 H7 128.463

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.