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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

B3PW91/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 1.1791 0.0000   1.1779 0.0522 0.0000
C2 -1.1987 -0.0657 0.0000   -0.0126 -1.2004 0.0000
C3 1.2191 -0.0281 0.0000   -0.0820 1.2166 0.0000
N4 -0.7326 -1.2781 0.0000   -1.2444 -0.7884 0.0000
C5 0.6358 -1.2608 0.0000   -1.2877 0.5794 0.0000
H6 -2.2532 0.1808 0.0000   0.2803 -2.2430 0.0000
H7 2.2678 0.2278 0.0000   0.1272 2.2757 0.0000
H8 1.1766 -2.1996 0.0000   -2.2495 1.0782 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 N4 C5 H6 H7 H8
S1 1.7281 1.7156 2.5641 2.5213 2.4645 2.4593 3.5777
C2 1.7281 2.4181 1.2989 2.1894 1.0829 3.4790 3.1931
C3 1.7156 2.4181 2.3177 1.3637 3.4786 1.0795 2.1719
N4 2.5641 1.2989 2.3177 1.3685 2.1073 3.3571 2.1200
C5 2.5213 2.1894 1.3637 1.3685 3.2287 2.2089 1.0835
H6 2.4645 1.0829 3.4786 2.1073 3.2287 4.5213 4.1749
H7 2.4593 3.4790 1.0795 3.3571 2.2089 4.5213 2.6613
H8 3.5777 3.1931 2.1719 2.1200 1.0835 4.1749 2.6613
Maximum atom distance is 4.5213Å 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 115.051 S1 C3 C5 109.396
C2 S1 C3 89.202 C2 N4 C5 110.303
C3 C5 N4 116.049
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 120.764 S1 C3 H7 121.571
C3 C5 H8 124.732 N4 C2 H6 124.186
N4 C5 H8 119.219 C5 C3 H7 129.033

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