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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

BLYP/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 1.1940 0.0000   1.1927 -0.0561 0.0000
C2 -1.2127 -0.0722 0.0000   -0.1291 -1.2080 0.0000
C3 1.2270 -0.0295 0.0000   0.0282 1.2270 0.0000
N4 -0.7356 -1.2912 0.0000   -1.3243 -0.6742 0.0000
C5 0.6445 -1.2733 0.0000   -1.2416 0.7036 0.0000
H6 -2.2704 0.1721 0.0000   0.0653 -2.2760 0.0000
H7 2.2791 0.2267 0.0000   0.3335 2.2659 0.0000
H8 1.1879 -2.2137 0.0000   -2.1554 1.2906 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 N4 C5 H6 H7 H8
S1 1.7532 1.7327 2.5918 2.5501 2.4898 2.4758 3.6088
C2 1.7532 2.4401 1.3090 2.2117 1.0856 3.5045 3.2169
C3 1.7327 2.4401 2.3332 1.3734 3.5032 1.0828 2.1845
N4 2.5918 1.3090 2.3332 1.3803 2.1206 3.3753 2.1333
C5 2.5501 2.2117 1.3734 1.3803 3.2536 2.2185 1.0861
H6 2.4898 1.0856 3.5032 2.1206 3.2536 4.5498 4.2015
H7 2.4758 3.5045 1.0828 3.3753 2.2185 4.5498 2.6732
H8 3.6088 3.2169 2.1845 2.1333 1.0861 4.2015 2.6732
Maximum atom distance is 4.5498Å 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 114.863 S1 C3 C5 109.823
C2 S1 C3 88.846 C2 N4 C5 110.630
C3 C5 N4 115.837
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 120.756 S1 C3 H7 121.394
C3 C5 H8 124.885 N4 C2 H6 124.381
N4 C5 H8 119.278 C5 C3 H7 128.782

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