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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

BLYP/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 1.1987 0.0000   1.1974 -0.0557 0.0000
C2 -1.2157 -0.0765 0.0000   -0.1328 -1.2109 0.0000
C3 1.2293 -0.0335 0.0000   0.0236 1.2296 0.0000
N4 -0.7361 -1.2925 0.0000   -1.3253 -0.6753 0.0000
C5 0.6459 -1.2747 0.0000   -1.2433 0.7044 0.0000
H6 -2.2725 0.1687 0.0000   0.0630 -2.2779 0.0000
H7 2.2805 0.2234 0.0000   0.3290 2.2677 0.0000
H8 1.1876 -2.2154 0.0000   -2.1579 1.2892 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 N4 C5 H6 H7 H8
S1 1.7618 1.7406 2.5977 2.5563 2.4950 2.4803 3.6147
C2 1.7618 2.4455 1.3072 2.2139 1.0848 3.5091 3.2173
C3 1.7406 2.4455 2.3341 1.3715 3.5077 1.0821 2.1823
N4 2.5977 1.3072 2.3341 1.3821 2.1203 3.3761 2.1336
C5 2.5563 2.2139 1.3715 1.3821 3.2558 2.2173 1.0855
H6 2.4950 1.0848 3.5077 2.1203 3.2558 4.5534 4.2019
H7 2.4803 3.5091 1.0821 3.3761 2.2173 4.5534 2.6725
H8 3.6147 3.2173 2.1823 2.1336 1.0855 4.2019 2.6725
Maximum atom distance is 4.5534Å 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 114.841 S1 C3 C5 109.889
C2 S1 C3 88.567 C2 N4 C5 110.788
C3 C5 N4 115.915
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 120.574 S1 C3 H7 121.203
C3 C5 H8 124.887 N4 C2 H6 124.585
N4 C5 H8 119.199 C5 C3 H7 128.908

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