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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

HSEh1PBE/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1290 0.3634 0.0000   0.8347 0.8426 0.0000
C2 0.6110 -0.9600 0.0000   -0.5799 0.9792 0.0000
C3 0.0000 1.1214 0.0000   1.0001 -0.5072 0.0000
N4 -0.6982 -0.9774 0.0000   -1.1875 -0.1807 0.0000
O5 -1.0845 0.3395 0.0000   -0.1877 -1.1208 0.0000
H6 2.1626 0.6926 0.0000   1.5958 1.6156 0.0000
H7 1.1478 -1.9072 0.0000   -1.1818 1.8863 0.0000
H8 -0.1871 2.1919 0.0000   1.8703 -1.1582 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4211 1.3598 2.2663 2.2136 1.0848 2.2706 2.2529
C2 1.4211 2.1692 1.3094 2.1363 2.2669 1.0887 3.2514
C3 1.3598 2.1692 2.2119 1.3369 2.2047 3.2388 1.0868
N4 2.2663 1.3094 2.2119 1.3724 3.3126 2.0669 3.2103
O5 2.2136 2.1363 1.3369 1.3724 3.2663 3.1672 2.0584
H6 1.0848 2.2669 2.2047 3.3126 3.2663 2.7908 2.7873
H7 2.2706 1.0887 3.2388 2.0669 3.1672 2.7908 4.3110
H8 2.2529 3.2514 1.0868 3.2103 2.0584 2.7873 4.3110
Maximum atom distance is 4.3110Å 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 112.135 C1 C3 O5 110.334
C2 C1 C3 102.503 C2 N4 O5 105.586
C3 O5 N4 109.441
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 129.085 C1 C3 H8 133.788
C2 C1 H6 129.040 C3 C1 H6 128.457
N4 C2 H7 118.780 O5 C3 H8 115.878

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