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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

PBE1PBE/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 -1.0982 0.3089 0.0000   1.0513 -0.4431 0.0000
C2 0.0000 1.0952 0.0000   -0.1362 -1.0867 0.0000
N3 1.1238 0.4608 0.0000   -1.1723 -0.3175 0.0000
C4 0.7520 -0.8734 0.0000   -0.6376 0.9601 0.0000
C5 -0.5987 -0.9598 0.0000   0.7134 0.8779 0.0000
H6 -0.1681 2.1618 0.0000   -0.1020 -2.1660 0.0000
H7 1.4844 -1.6671 0.0000   -1.2656 1.8387 0.0000
H8 -1.3173 -1.7632 0.0000   1.5264 1.5857 0.0000
Atom - Atom Distances (Å)
  O1 C2 N3 C4 C5 H6 H7 H8
O1 1.3506 2.2271 2.1957 1.3635 2.0733 3.2518 2.0837
C2 1.3506 1.2905 2.1073 2.1404 1.0798 3.1358 3.1474
N3 2.2271 1.2905 1.3850 2.2327 2.1360 2.1582 3.3023
C4 2.1957 2.1073 1.3850 1.3535 3.1717 1.0799 2.2526
C5 1.3635 2.1404 2.2327 1.3535 3.1512 2.1998 1.0780
H6 2.0733 1.0798 2.1360 3.1717 3.1512 4.1703 4.0899
H7 3.2518 3.1358 2.1582 1.0799 2.1998 4.1703 2.8034
H8 2.0837 3.1474 3.3023 2.2526 1.0780 4.0899 2.8034
Maximum atom distance is 4.1703Å 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 114.953 O1 C5 C4 107.831
C2 O1 C5 104.110 C2 N3 C4 103.877
N3 C4 C5 109.229
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 116.644 O1 C5 H8 116.696
N3 C2 H6 128.403 N3 C4 H7 121.733
C4 C5 H8 135.473 C5 C4 H7 129.038

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