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Geometry for C3H3NO (Isoxazole) 1A' CS

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

QCISD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1281 0.3755 0.0000   -0.3241 1.1439 0.0000
C2 0.6211 -0.9606 0.0000   -1.1436 -0.0268 0.0000
C3 0.0000 1.1293 0.0000   0.9337 0.6352 0.0000
N4 -0.6909 -1.0001 0.0000   -0.4383 -1.1338 0.0000
O5 -1.0999 0.3414 0.0000   0.9010 -0.7173 0.0000
H6 2.1579 0.7043 0.0000   -0.6315 2.1804 0.0000
H7 1.1717 -1.8948 0.0000   -2.2257 -0.0970 0.0000
H8 -0.1895 2.1949 0.0000   1.9213 1.0780 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4290 1.3568 2.2806 2.2282 1.0811 2.2707 2.2464
C2 1.4290 2.1802 1.3126 2.1580 2.2658 1.0844 3.2579
C3 1.3568 2.1802 2.2387 1.3529 2.1994 3.2432 1.0823
N4 2.2806 1.3126 2.2387 1.4025 3.3198 2.0664 3.2341
O5 2.2282 2.1580 1.3529 1.4025 3.2780 3.1876 2.0650
H6 1.0811 2.2658 2.1994 3.3198 3.2780 2.7799 2.7807
H7 2.2707 1.0844 3.2432 2.0664 3.1876 2.7799 4.3103
H8 2.2464 3.2579 1.0823 3.2341 2.0650 2.7807 4.3103
Maximum atom distance is 4.3103Å between atoms H7 and H8.
picture of Isoxazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N4 112.506 C1 C3 O5 110.634
C2 C1 C3 102.971 C2 N4 O5 105.229
C3 O5 N4 108.660
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 128.704 C1 C3 H8 133.834
C2 C1 H6 128.490 C3 C1 H6 128.539
N4 C2 H7 118.790 O5 C3 H8 115.532

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