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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

BLYP/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1329 0.3728 0.0000   -0.4304 1.1123 0.0000
C2 0.6273 -0.9651 0.0000   -1.1440 -0.1273 0.0000
C3 0.0000 1.1386 0.0000   0.8802 0.7223 0.0000
N4 -0.6933 -1.0172 0.0000   -0.3466 -1.1812 0.0000
O5 -1.1092 0.3540 0.0000   0.9773 -0.6329 0.0000
H6 2.1647 0.7019 0.0000   -0.8305 2.1186 0.0000
H7 1.1822 -1.9000 0.0000   -2.2188 -0.2913 0.0000
H8 -0.1817 2.2079 0.0000   1.8221 1.2601 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4303 1.3674 2.2950 2.2421 1.0830 2.2734 2.2573
C2 1.4303 2.1952 1.3215 2.1806 2.2677 1.0873 3.2745
C3 1.3674 2.1952 2.2646 1.3586 2.2083 3.2605 1.0846
N4 2.2950 1.3215 2.2646 1.4329 3.3351 2.0729 3.2654
O5 2.2421 2.1806 1.3586 1.4329 3.2923 3.2142 2.0729
H6 1.0830 2.2677 2.2083 3.3351 3.2923 2.7812 2.7881
H7 2.2734 1.0873 3.2605 2.0729 3.2142 2.7812 4.3284
H8 2.2573 3.2745 1.0846 3.2654 2.0729 2.7881 4.3284
Maximum atom distance is 4.3284Å 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 112.964 C1 C3 O5 110.668
C2 C1 C3 103.354 C2 N4 O5 104.612
C3 O5 N4 108.402
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 128.605 C1 C3 H8 133.701
C2 C1 H6 128.389 C3 C1 H6 128.257
N4 C2 H7 118.431 O5 C3 H8 115.631

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