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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

CID/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.0923 0.3072 0.0000   1.0290 -0.4782 0.0000
C2 0.0000 1.0898 0.0000   -0.1746 -1.0757 0.0000
N3 1.1170 0.4640 0.0000   -1.1769 -0.2790 0.0000
C4 0.7451 -0.8712 0.0000   -0.5959 0.9793 0.0000
C5 -0.5922 -0.9581 0.0000   0.7381 0.8508 0.0000
H6 -0.1671 2.1497 0.0000   -0.1795 -2.1487 0.0000
H7 1.4735 -1.6594 0.0000   -1.1886 1.8740 0.0000
H8 -1.3044 -1.7582 0.0000   1.5692 1.5265 0.0000
Atom - Atom Distances (Å)
  O1 C2 N3 C4 C5 H6 H7 H8
O1 1.3437 2.2148 2.1828 1.3605 2.0618 3.2327 2.0763
C2 1.3437 1.2803 2.0978 2.1318 1.0730 3.1191 3.1325
N3 2.2148 1.2803 1.3860 2.2234 2.1191 2.1531 3.2865
C4 2.1828 2.0978 1.3860 1.3401 3.1556 1.0732 2.2332
C5 1.3605 2.1318 2.2234 1.3401 3.1368 2.1815 1.0712
H6 2.0618 1.0730 2.1191 3.1556 3.1368 4.1474 4.0701
H7 3.2327 3.1191 2.1531 1.0732 2.1815 4.1474 2.7797
H8 2.0763 3.1325 3.2865 2.2332 1.0712 4.0701 2.7797
Maximum atom distance is 4.1474Å 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 115.119 O1 C5 C4 107.848
C2 O1 C5 104.056 C2 N3 C4 103.696
N3 C4 C5 109.282
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 116.665 O1 C5 H8 116.764
N3 C2 H6 128.216 N3 C4 H7 121.690
C4 C5 H8 135.388 C5 C4 H7 129.028

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