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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

QCISD(T)=FULL/6-31G*


Point group is Cs
Atom Internal
x (Å) y (Å) z (Å)
O1 -1.1105 0.3111 0.0000
C2 0.0000 1.1029 0.0000
N3 1.1340 0.4684 0.0000
C4 0.7563 -0.8817 0.0000
C5 -0.5994 -0.9694 0.0000
H6 -0.1689 2.1729 0.0000
H7 1.4932 -1.6759 0.0000
H8 -1.3196 -1.7759 0.0000
Atom - Atom Distances (Å)
  O1 C2 N3 C4 C5 H6 H7 H8
O1 1.3638 2.2500 2.2153 1.3788 2.0863 3.2752 2.0975
C2 1.3638 1.2994 2.1238 2.1573 1.0833 3.1545 3.1668
N3 2.2500 1.2994 1.4019 2.2521 2.1454 2.1741 3.3252
C4 2.2153 2.1238 1.4019 1.3585 3.1916 1.0834 2.2603
C5 1.3788 2.1573 2.2521 1.3585 3.1717 2.2087 1.0812
H6 2.0863 1.0833 2.1454 3.1916 3.1717 4.1923 4.1131
H7 3.2752 3.1545 2.1741 1.0834 2.2087 4.1923 2.8146
H8 2.0975 3.1668 3.3252 2.2603 1.0812 4.1131 2.8146
Maximum atom distance is 4.1923Å 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 115.285 O1 C5 C4 108.052
C2 O1 C5 103.733 C2 N3 C4 103.597
N3 C4 C5 109.334
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H6 116.520 O1 C5 H8 116.481
N3 C2 H6 128.195 N3 C4 H7 121.512
C4 C5 H8 135.467 C5 C4 H7 129.154

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