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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

B3LYP/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1415 0.3892 0.0000   -0.0490 1.2051 0.0000
C2 0.6637 -0.9660 0.0000   -1.1405 0.2704 0.0000
C3 0.0000 1.1570 0.0000   1.0790 0.4175 0.0000
N4 -0.7065 -1.0429 0.0000   -0.7177 -1.0353 0.0000
O5 -1.1429 0.3425 0.0000   0.7319 -0.9423 0.0000
H6 2.1795 0.7299 0.0000   -0.1058 2.2960 0.0000
H7 1.2527 -1.8922 0.0000   -2.2168 0.4855 0.0000
H8 -0.1748 2.2415 0.0000   2.1536 0.6459 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4370 1.3757 2.3380 2.2849 1.0924 2.2841 2.2724
C2 1.4370 2.2244 1.3724 2.2308 2.2746 1.0976 3.3154
C3 1.3757 2.2244 2.3105 1.4034 2.2209 3.2965 1.0986
N4 2.3380 1.3724 2.3105 1.4525 3.3870 2.1354 3.3272
O5 2.2849 2.2308 1.4034 1.4525 3.3449 3.2761 2.1316
H6 1.0924 2.2746 2.2209 3.3870 3.3449 2.7811 2.7978
H7 2.2841 1.0976 3.2965 2.1354 3.2761 2.7811 4.3733
H8 2.2724 3.3154 1.0986 3.3272 2.1316 2.7978 4.3733
Maximum atom distance is 4.3733Å 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 112.631 C1 C3 O5 110.602
C2 C1 C3 104.503 C2 N4 O5 104.274
C3 O5 N4 107.990
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 128.126 C1 C3 H8 133.080
C2 C1 H6 127.594 C3 C1 H6 127.903
N4 C2 H7 119.243 O5 C3 H8 116.318

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