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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/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 1.1905 0.0000   1.1891 0.0568 0.0000
C2 -1.1957 -0.0683 0.0000   -0.0112 -1.1976 0.0000
C3 1.2197 -0.0321 0.0000   -0.0903 1.2168 0.0000
N4 -0.7427 -1.2881 0.0000   -1.2512 -0.8033 0.0000
C5 0.6422 -1.2694 0.0000   -1.2986 0.5809 0.0000
H6 -2.2516 0.1779 0.0000   0.2851 -2.2405 0.0000
H7 2.2711 0.2192 0.0000   0.1105 2.2790 0.0000
H8 1.1819 -2.2089 0.0000   -2.2628 1.0752 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 N4 C5 H6 H7 H8
S1 1.7362 1.7270 2.5875 2.5424 2.4688 2.4701 3.5990
C2 1.7362 2.4157 1.3012 2.1956 1.0842 3.4787 3.1993
C3 1.7270 2.4157 2.3300 1.3655 3.4777 1.0810 2.1772
N4 2.5875 1.3012 2.3300 1.3851 2.1038 3.3697 2.1336
C5 2.5424 2.1956 1.3655 1.3851 3.2356 2.2066 1.0835
H6 2.4688 1.0842 3.4777 2.1038 3.2356 4.5229 4.1816
H7 2.4701 3.4787 1.0810 3.3697 2.2066 4.5229 2.6612
H8 3.5990 3.1993 2.1772 2.1336 1.0835 4.1816 2.6612
Maximum atom distance is 4.5229Å 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 116.100 S1 C3 C5 110.047
C2 S1 C3 88.460 C2 N4 C5 109.600
C3 C5 N4 115.793
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 120.400 S1 C3 H7 121.492
C3 C5 H8 125.104 N4 C2 H6 123.500
N4 C5 H8 119.102 C5 C3 H7 128.461

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