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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=FULLultrafine/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 -1.2129 0.0648 0.0000   -1.2127 -0.0674 0.0000
C2 0.0000 -1.2110 0.0000   0.1317 -1.2038 0.0000
C3 0.0950 1.2264 0.0000   -0.0389 1.2295 0.0000
N4 1.2946 -0.8420 0.0000   1.3785 -0.6962 0.0000
C5 1.3150 0.6031 0.0000   1.2417 0.7425 0.0000
H6 -0.3049 -2.2658 0.0000   -0.0567 -2.2856 0.0000
H7 -0.0992 2.3017 0.0000   -0.3489 2.2772 0.0000
H8 2.2875 1.1100 0.0000   2.1532 1.3521 0.0000
Atom - Atom Distances (Å)
  S1 C2 C3 N4 C5 H6 H7 H8
S1 1.7603 1.7492 2.6664 2.5846 2.5013 2.4987 3.6530
C2 1.7603 2.4392 1.3462 2.2406 1.0981 3.5140 3.2587
C3 1.7492 2.4392 2.3911 1.3701 3.5151 1.0927 2.1956
N4 2.6664 1.3462 2.3911 1.4452 2.1414 3.4388 2.1899
C5 2.5846 2.2406 1.3701 1.4452 3.2947 2.2103 1.0966
H6 2.5013 1.0981 3.5151 2.1414 3.2947 4.5721 4.2563
H7 2.4987 3.5140 1.0927 3.4388 2.2103 4.5721 2.6677
H8 3.6530 3.2587 2.1956 2.1899 1.0966 4.2563 2.6677
Maximum atom distance is 4.5721Å 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 117.643 S1 C3 C5 111.326
C2 S1 C3 88.059 C2 N4 C5 106.719
C3 C5 N4 116.252
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C2 H6 120.328 S1 C3 H7 121.372
C3 C5 H8 125.406 N4 C2 H6 122.029
N4 C5 H8 118.342 C5 C3 H7 127.301

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