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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

TPSSh/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 1.1892 0.0000   0.1334 -1.1817 0.0000
C2 -1.2025 -0.0721 0.0000   1.1868 0.2066 0.0000
C3 1.2211 -0.0314 0.0000   -1.2169 -0.1058 0.0000
N4 -0.7348 -1.2859 0.0000   0.5859 1.3602 0.0000
C5 0.6400 -1.2669 0.0000   -0.7781 1.1871 0.0000
H6 -2.2560 0.1740 0.0000   2.2613 0.0802 0.0000
H7 2.2688 0.2270 0.0000   -2.2290 -0.4801 0.0000
H8 1.1795 -2.2047 0.0000   -1.4194 2.0585 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 N4 C5 H6 H7 H8
S1 1.7427 1.7266 2.5819 2.5381 2.4739 2.4644 3.5931
C2 1.7427 2.4240 1.3008 2.1960 1.0819 3.4842 3.1972
C3 1.7266 2.4240 2.3237 1.3653 3.4832 1.0791 2.1737
N4 2.5819 1.3008 2.3237 1.3750 2.1084 3.3631 2.1234
C5 2.5381 2.1960 1.3653 1.3750 3.2347 2.2101 1.0819
H6 2.4739 1.0819 3.4832 2.1084 3.2347 4.5251 4.1787
H7 2.4644 3.4842 1.0791 3.3631 2.2101 4.5251 2.6645
H8 3.5931 3.1972 2.1737 2.1234 1.0819 4.1787 2.6645
Maximum atom distance is 4.5251Å 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 115.296 S1 C3 C5 109.798
C2 S1 C3 88.644 C2 N4 C5 110.278
C3 C5 N4 115.984
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 120.480 S1 C3 H7 121.154
C3 C5 H8 124.898 N4 C2 H6 124.224
N4 C5 H8 119.118 C5 C3 H7 129.048

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