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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=FULL/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 1.1774 0.0000   1.1766 0.0450 0.0000
C2 -1.1980 -0.0615 0.0000   -0.0157 -1.1995 0.0000
C3 1.2160 -0.0267 0.0000   -0.0732 1.2141 0.0000
N4 -0.7312 -1.2777 0.0000   -1.2488 -0.7794 0.0000
C5 0.6369 -1.2628 0.0000   -1.2862 0.5881 0.0000
H6 -2.2481 0.1819 0.0000   0.2677 -2.2395 0.0000
H7 2.2613 0.2257 0.0000   0.1391 2.2683 0.0000
H8 1.1758 -2.1965 0.0000   -2.2399 1.0910 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 N4 C5 H6 H7 H8
S1 1.7234 1.7113 2.5617 2.5219 2.4586 2.4534 3.5730
C2 1.7234 2.4142 1.3027 2.1931 1.0779 3.4712 3.1926
C3 1.7113 2.4142 2.3143 1.3650 3.4703 1.0753 2.1702
N4 2.5617 1.3027 2.3143 1.3681 2.1051 3.3488 2.1168
C5 2.5219 2.1931 1.3650 1.3681 3.2264 2.2032 1.0781
H6 2.4586 1.0779 3.4703 2.1051 3.2264 4.5095 4.1689
H7 2.4534 3.4712 1.0753 3.3488 2.2032 4.5095 2.6543
H8 3.5730 3.1926 2.1702 2.1168 1.0781 4.1689 2.6543
Maximum atom distance is 4.5095Å 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 114.964 S1 C3 C5 109.617
C2 S1 C3 89.316 C2 N4 C5 110.375
C3 C5 N4 115.728
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 120.985 S1 C3 H7 121.706
C3 C5 H8 124.906 N4 C2 H6 124.051
N4 C5 H8 119.366 C5 C3 H7 128.677

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