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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

B2PLYP/daug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 1.1941 0.0000   1.1929 -0.0545 0.0000
C2 -1.2088 -0.0692 0.0000   -0.1243 -1.2043 0.0000
C3 1.2274 -0.0317 0.0000   0.0243 1.2276 0.0000
N4 -0.7372 -1.2908 0.0000   -1.3231 -0.6775 0.0000
C5 0.6414 -1.2749 0.0000   -1.2443 0.6990 0.0000
H6 -2.2673 0.1772 0.0000   0.0735 -2.2730 0.0000
H7 2.2819 0.2232 0.0000   0.3272 2.2693 0.0000
H8 1.1848 -2.2161 0.0000   -2.1597 1.2847 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 N4 C5 H6 H7 H8
S1 1.7485 1.7347 2.5920 2.5510 2.4849 2.4799 3.6102
C2 1.7485 2.4365 1.3094 2.2084 1.0868 3.5029 3.2153
C3 1.7347 2.4365 2.3334 1.3744 3.5009 1.0849 2.1848
N4 2.5920 1.3094 2.3334 1.3787 2.1204 3.3774 2.1331
C5 2.5510 2.2084 1.3744 1.3787 3.2510 2.2216 1.0868
H6 2.4849 1.0868 3.5009 2.1204 3.2510 4.5494 4.2005
H7 2.4799 3.5029 1.0849 3.3774 2.2216 4.5494 2.6747
H8 3.6102 3.2153 2.1848 2.1331 1.0868 4.2005 2.6747
Maximum atom distance is 4.5494Å 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 115.156 S1 C3 C5 109.726
C2 S1 C3 88.772 C2 N4 C5 110.449
C3 C5 N4 115.897
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 120.630 S1 C3 H7 121.444
C3 C5 H8 124.765 N4 C2 H6 124.214
N4 C5 H8 119.338 C5 C3 H7 128.830

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