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Geometry for C3H3NO (Oxazole) 1A' CS

1910171554
InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H INChIKey=ZCQWOFVYLHDMMC-UHFFFAOYSA-N

MP2/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.1270 0.3171 0.0000   1.1067 -0.3821 0.0000
C2 0.0000 1.1603 0.0000   -0.0674 -1.1583 0.0000
N3 1.1474 0.4757 0.0000   -1.1731 -0.4083 0.0000
C4 0.7768 -0.9145 0.0000   -0.7223 0.9581 0.0000
C5 -0.6159 -1.0086 0.0000   0.6735 0.9711 0.0000
H6 -0.1640 2.2295 0.0000   0.0342 -2.2352 0.0000
H7 1.5173 -1.7039 0.0000   -1.4158 1.7891 0.0000
H8 -1.3343 -1.8160 0.0000   1.4375 1.7354 0.0000
Atom - Atom Distances (Å)
  O1 C2 N3 C4 C5 H6 H7 H8
O1 1.4075 2.2799 2.2675 1.4208 2.1411 3.3282 2.1432
C2 1.4075 1.3361 2.2155 2.2546 1.0817 3.2413 3.2617
N3 2.2799 1.3361 1.4388 2.3049 2.1898 2.2108 3.3780
C4 2.2675 2.2155 1.4388 1.3959 3.2817 1.0824 2.2955
C5 1.4208 2.2546 2.3049 1.3959 3.2694 2.2437 1.0807
H6 2.1411 1.0817 2.1898 3.2817 3.2694 4.2776 4.2114
H7 3.3282 3.2413 2.2108 1.0824 2.2437 4.2776 2.8538
H8 2.1432 3.2617 3.3780 2.2955 1.0807 4.2114 2.8538
Maximum atom distance is 4.2776Å between atoms H6 and H7.
picture of Oxazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 N3 112.378 O1 C5 C4 107.219
C2 O1 C5 105.719 C2 N3 C4 105.892
N3 C4 C5 108.791
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 118.083 O1 C5 H8 117.260
N3 C2 H6 129.539 N3 C4 H7 121.898
C4 C5 H8 135.521 C5 C4 H7 129.311

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