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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

QCISD(T)/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 1.2045 0.0000   1.2032 0.0560 0.0000
C2 -1.2122 -0.0698 0.0000   -0.0134 -1.2141 0.0000
C3 1.2347 -0.0326 0.0000   -0.0899 1.2318 0.0000
N4 -0.7470 -1.3031 0.0000   -1.2670 -0.8067 0.0000
C5 0.6471 -1.2842 0.0000   -1.3129 0.5868 0.0000
H6 -2.2774 0.1763 0.0000   0.2819 -2.2668 0.0000
H7 2.2957 0.2257 0.0000   0.1188 2.3037 0.0000
H8 1.1928 -2.2314 0.0000   -2.2844 1.0879 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 N4 C5 H6 H7 H8
S1 1.7588 1.7478 2.6165 2.5715 2.4988 2.4956 3.6371
C2 1.7588 2.4472 1.3181 2.2208 1.0933 3.5203 3.2337
C3 1.7478 2.4472 2.3540 1.3827 3.5183 1.0920 2.1992
N4 2.6165 1.3181 2.3540 1.3942 2.1286 3.4052 2.1505
C5 2.5715 2.2208 1.3827 1.3942 3.2690 2.2356 1.0931
H6 2.4988 1.0933 3.5183 2.1286 3.2690 4.5734 4.2237
H7 2.4956 3.5203 1.0920 3.4052 2.2356 4.5734 2.6933
H8 3.6371 3.2337 2.1992 2.1505 1.0931 4.2237 2.6933
Maximum atom distance is 4.5734Å 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 115.763 S1 C3 C5 109.909
C2 S1 C3 88.514 C2 N4 C5 109.891
C3 C5 N4 115.923
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 120.558 S1 C3 H7 121.260
C3 C5 H8 124.908 N4 C2 H6 123.679
N4 C5 H8 119.169 C5 C3 H7 128.831

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