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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

mPW1PW91/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 1.1820 0.0000   0.1267 -1.1752 0.0000
C2 -1.1966 -0.0694 0.0000   1.1823 0.1972 0.0000
C3 1.2163 -0.0314 0.0000   -1.2127 -0.0992 0.0000
N4 -0.7318 -1.2771 0.0000   0.5908 1.3481 0.0000
C5 0.6358 -1.2616 0.0000   -0.7673 1.1862 0.0000
H6 -2.2496 0.1767 0.0000   2.2555 0.0653 0.0000
H7 2.2637 0.2232 0.0000   -2.2267 -0.4644 0.0000
H8 1.1758 -2.1981 0.0000   -1.4045 2.0595 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 N4 C5 H6 H7 H8
S1 1.7315 1.7180 2.5656 2.5250 2.4640 2.4584 3.5788
C2 1.7315 2.4133 1.2940 2.1862 1.0813 3.4727 3.1874
C3 1.7180 2.4133 2.3124 1.3603 3.4721 1.0779 2.1671
N4 2.5656 1.2940 2.3124 1.3677 2.1017 3.3502 2.1183
C5 2.5250 2.1862 1.3603 1.3677 3.2240 2.2033 1.0810
H6 2.4640 1.0813 3.4721 2.1017 3.2240 4.5135 4.1680
H7 2.4584 3.4727 1.0779 3.3502 2.2033 4.5135 2.6545
H8 3.5788 3.1874 2.1671 2.1183 1.0810 4.1680 2.6545
Maximum atom distance is 4.5135Å 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 115.229 S1 C3 C5 109.670
C2 S1 C3 88.789 C2 N4 C5 110.405
C3 C5 N4 115.907
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 120.562 S1 C3 H7 121.411
C3 C5 H8 124.773 N4 C2 H6 124.208
N4 C5 H8 119.320 C5 C3 H7 128.919

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