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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

CCSD/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 1.1894 0.0000   1.1880 0.0564 0.0000
C2 -1.1949 -0.0675 0.0000   -0.0108 -1.1968 0.0000
C3 1.2191 -0.0319 0.0000   -0.0896 1.2163 0.0000
N4 -0.7425 -1.2870 0.0000   -1.2504 -0.8026 0.0000
C5 0.6418 -1.2690 0.0000   -1.2980 0.5809 0.0000
H6 -2.2506 0.1785 0.0000   0.2850 -2.2396 0.0000
H7 2.2704 0.2190 0.0000   0.1111 2.2782 0.0000
H8 1.1812 -2.2084 0.0000   -2.2619 1.0753 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 N4 C5 H6 H7 H8
S1 1.7342 1.7256 2.5853 2.5407 2.4672 2.4691 3.5972
C2 1.7342 2.4143 1.3008 2.1948 1.0840 3.4771 3.1984
C3 1.7256 2.4143 2.3288 1.3652 3.4761 1.0808 2.1768
N4 2.5853 1.3008 2.3288 1.3843 2.1029 3.3683 2.1330
C5 2.5407 2.1948 1.3652 1.3843 3.2343 2.2060 1.0833
H6 2.4672 1.0840 3.4761 2.1029 3.2343 4.5212 4.1803
H7 2.4691 3.4771 1.0808 3.3683 2.2060 4.5212 2.6605
H8 3.5972 3.1984 2.1768 2.1330 1.0833 4.1803 2.6605
Maximum atom distance is 4.5212Å 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 116.093 S1 C3 C5 110.030
C2 S1 C3 88.503 C2 N4 C5 109.607
C3 C5 N4 115.767
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 120.435 S1 C3 H7 121.528
C3 C5 H8 125.113 N4 C2 H6 123.472
N4 C5 H8 119.120 C5 C3 H7 128.441

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