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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

wB97X-D/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 1.2364 0.0000   1.2351 -0.0551 0.0000
C2 -1.2388 -0.0941 0.0000   -0.1491 -1.2334 0.0000
C3 1.2539 -0.0482 0.0000   0.0077 1.2548 0.0000
N4 -0.7504 -1.3159 0.0000   -1.3480 -0.6911 0.0000
C5 0.6597 -1.3039 0.0000   -1.2733 0.7171 0.0000
H6 -2.2967 0.1525 0.0000   0.0501 -2.3012 0.0000
H7 2.3081 0.2037 0.0000   0.3063 2.2968 0.0000
H8 1.1932 -2.2498 0.0000   -2.1945 1.2922 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 N4 C5 H6 H7 H8
S1 1.8179 1.7950 2.6603 2.6245 2.5395 2.5286 3.6847
C2 1.8179 2.4931 1.3158 2.2512 1.0862 3.5594 3.2499
C3 1.7950 2.4931 2.3716 1.3892 3.5562 1.0839 2.2025
N4 2.6603 1.3158 2.3716 1.4102 2.1324 3.4152 2.1564
C5 2.6245 2.2512 1.3892 1.4102 3.2956 2.2339 1.0860
H6 2.5395 1.0862 3.5562 2.1324 3.2956 4.6050 4.2368
H7 2.5286 3.5594 1.0839 3.4152 2.2339 4.6050 2.6950
H8 3.6847 3.2499 2.2025 2.1564 1.0860 4.2368 2.6950
Maximum atom distance is 4.6050Å 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 115.255 S1 C3 C5 110.369
C2 S1 C3 87.267 C2 N4 C5 111.301
C3 C5 N4 115.809
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 119.837 S1 C3 H7 120.872
C3 C5 H8 125.255 N4 C2 H6 124.908
N4 C5 H8 118.936 C5 C3 H7 128.760

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