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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

B3LYP/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 1.2450 0.0000   1.2433 0.0661 0.0000
C2 -1.2483 -0.1021 0.0000   -0.0356 -1.2519 0.0000
C3 1.2566 -0.0578 0.0000   -0.1245 1.2517 0.0000
N4 -0.7479 -1.3182 0.0000   -1.2766 -0.8169 0.0000
C5 0.6650 -1.3034 0.0000   -1.3369 0.5948 0.0000
H6 -2.3037 0.1384 0.0000   0.2606 -2.2931 0.0000
H7 2.3067 0.1973 0.0000   0.0745 2.3139 0.0000
H8 1.1923 -2.2493 0.0000   -2.3095 1.0712 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 N4 C5 H6 H7 H8
S1 1.8365 1.8101 2.6701 2.6338 2.5557 2.5335 3.6921
C2 1.8365 2.5052 1.3150 2.2592 1.0825 3.5676 3.2507
C3 1.8101 2.5052 2.3678 1.3789 3.5657 1.0807 2.1924
N4 2.6701 1.3150 2.3678 1.4130 2.1313 3.4099 2.1521
C5 2.6338 2.2592 1.3789 1.4130 3.3004 2.2242 1.0829
H6 2.5557 1.0825 3.5657 2.1313 3.3004 4.6108 4.2336
H7 2.5335 3.5676 1.0807 3.4099 2.2242 4.6108 2.6884
H8 3.6921 3.2507 2.1924 2.1521 1.0829 4.2336 2.6884
Maximum atom distance is 4.6108Å 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 114.818 S1 C3 C5 110.633
C2 S1 C3 86.782 C2 N4 C5 111.765
C3 C5 N4 116.002
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 119.979 S1 C3 H7 120.311
C3 C5 H8 125.459 N4 C2 H6 125.203
N4 C5 H8 118.540 C5 C3 H7 129.055

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