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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

HSEh1PBE/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 1.1853 0.0000   1.1841 -0.0544 0.0000
C2 -1.1986 -0.0724 0.0000   -0.1273 -1.1941 0.0000
C3 1.2177 -0.0344 0.0000   0.0216 1.2180 0.0000
N4 -0.7312 -1.2770 0.0000   -1.3093 -0.6718 0.0000
C5 0.6360 -1.2621 0.0000   -1.2315 0.6932 0.0000
H6 -2.2526 0.1706 0.0000   0.0670 -2.2580 0.0000
H7 2.2667 0.2163 0.0000   0.3201 2.2543 0.0000
H8 1.1744 -2.1999 0.0000   -2.1437 1.2741 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 N4 C5 H6 H7 H8
S1 1.7374 1.7235 2.5686 2.5287 2.4706 2.4651 3.5832
C2 1.7374 2.4166 1.2921 2.1866 1.0816 3.4773 3.1871
C3 1.7235 2.4166 2.3114 1.3586 3.4763 1.0785 2.1660
N4 2.5686 1.2921 2.3114 1.3673 2.1000 3.3492 2.1173
C5 2.5287 2.1866 1.3586 1.3673 3.2243 2.2010 1.0814
H6 2.4706 1.0816 3.4763 2.1000 3.2243 4.5195 4.1669
H7 2.4651 3.4773 1.0785 3.3492 2.2010 4.5195 2.6516
H8 3.5832 3.1871 2.1660 2.1173 1.0814 4.1669 2.6516
Maximum atom distance is 4.5195Å 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 115.171 S1 C3 C5 109.693
C2 S1 C3 88.575 C2 N4 C5 110.580
C3 C5 N4 115.981
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 120.640 S1 C3 H7 121.516
C3 C5 H8 124.788 N4 C2 H6 124.189
N4 C5 H8 119.231 C5 C3 H7 128.790

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