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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

B1B95/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1224 0.3640 0.0000   0.7703 0.8938 0.0000
C2 0.6092 -0.9551 0.0000   -0.6446 0.9316 0.0000
C3 0.0000 1.1166 0.0000   1.0294 -0.4325 0.0000
N4 -0.6919 -0.9776 0.0000   -1.1693 -0.2593 0.0000
O5 -1.0811 0.3395 0.0000   -0.1058 -1.1281 0.0000
H6 2.1471 0.6905 0.0000   1.4683 1.7121 0.0000
H7 1.1429 -1.8929 0.0000   -1.3025 1.7869 0.0000
H8 -0.1876 2.1771 0.0000   1.9345 -1.0162 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4154 1.3514 2.2565 2.2036 1.0755 2.2570 2.2369
C2 1.4154 2.1594 1.3013 2.1290 2.2524 1.0791 3.2320
C3 1.3514 2.1594 2.2056 1.3314 2.1890 3.2192 1.0770
N4 2.2565 1.3013 2.2056 1.3734 3.2929 2.0505 3.1948
O5 2.2036 2.1290 1.3314 1.3734 3.2472 3.1511 2.0434
H6 1.0755 2.2524 2.1890 3.2929 3.2472 2.7718 2.7679
H7 2.2570 1.0791 3.2192 2.0505 3.1511 2.7718 4.2820
H8 2.2369 3.2320 1.0770 3.1948 2.0434 2.7679 4.2820
Maximum atom distance is 4.2820Å 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 112.252 C1 C3 O5 110.446
C2 C1 C3 102.584 C2 N4 O5 105.466
C3 O5 N4 109.252
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 129.098 C1 C3 H8 133.874
C2 C1 H6 128.933 C3 C1 H6 128.483
N4 C2 H7 118.651 O5 C3 H8 115.680

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