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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

PBEPBE/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1298 0.3674 0.0000   -0.2168 1.1681 0.0000
C2 0.6222 -0.9606 0.0000   -1.1412 0.0878 0.0000
C3 0.0000 1.1299 0.0000   0.9927 0.5396 0.0000
N4 -0.6945 -0.9996 0.0000   -0.5465 -1.0876 0.0000
O5 -1.1001 0.3474 0.0000   0.8306 -0.8006 0.0000
H6 2.1614 0.6980 0.0000   -0.4190 2.2323 0.0000
H7 1.1711 -1.8993 0.0000   -2.2280 0.1218 0.0000
H8 -0.1820 2.1999 0.0000   2.0197 0.8908 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4217 1.3631 2.2796 2.2300 1.0832 2.2670 2.2537
C2 1.4217 2.1811 1.3173 2.1627 2.2628 1.0874 3.2612
C3 1.3631 2.1811 2.2399 1.3500 2.2041 3.2477 1.0854
N4 2.2796 1.3173 2.2399 1.4067 3.3223 2.0712 3.2403
O5 2.2300 2.1627 1.3500 1.4067 3.2803 3.1947 2.0675
H6 1.0832 2.2628 2.2041 3.3223 3.2803 2.7797 2.7833
H7 2.2670 1.0874 3.2477 2.0712 3.1947 2.7797 4.3167
H8 2.2537 3.2612 1.0854 3.2403 2.0675 2.7833 4.3167
Maximum atom distance is 4.3167Å 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 112.614 C1 C3 O5 110.561
C2 C1 C3 103.096 C2 N4 O5 105.062
C3 O5 N4 108.667
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 128.762 C1 C3 H8 133.668
C2 C1 H6 128.692 C3 C1 H6 128.212
N4 C2 H7 118.624 O5 C3 H8 115.771

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