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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

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1139 0.3679 0.0000   0.6842 0.9529 0.0000
C2 0.5931 -0.9605 0.0000   -0.7391 0.8532 0.0000
C3 0.0000 1.1066 0.0000   1.0560 -0.3310 0.0000
N4 -0.6833 -0.9632 0.0000   -1.1235 -0.3640 0.0000
O5 -1.0676 0.3371 0.0000   0.0024 -1.1195 0.0000
H6 2.1295 0.6905 0.0000   1.2958 1.8255 0.0000
H7 1.1230 -1.8895 0.0000   -1.4671 1.6367 0.0000
H8 -0.1708 2.1608 0.0000   2.0108 -0.8092 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4268 1.3366 2.2365 2.1817 1.0657 2.2573 2.2056
C2 1.4268 2.1505 1.2764 2.1075 2.2553 1.0695 3.2133
C3 1.3366 2.1505 2.1797 1.3160 2.1698 3.1996 1.0679
N4 2.2365 1.2764 2.1797 1.3559 3.2630 2.0300 3.1657
O5 2.1817 2.1075 1.3160 1.3559 3.2166 3.1235 2.0322
H6 1.0657 2.2553 2.1698 3.2630 3.2166 2.7694 2.7300
H7 2.2573 1.0695 3.1996 2.0300 3.1235 2.7694 4.2518
H8 2.2056 3.2133 1.0679 3.1657 2.0322 2.7300 4.2518
Maximum atom distance is 4.2518Å 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 111.531 C1 C3 O5 110.663
C2 C1 C3 102.144 C2 N4 O5 106.340
C3 O5 N4 109.321
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 128.890 C1 C3 H8 132.755
C2 C1 H6 129.034 C3 C1 H6 128.822
N4 C2 H7 119.579 O5 C3 H8 116.582

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