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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

B2PLYP=FULL/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1274 0.3681 0.0000   0.6934 0.9622 0.0000
C2 0.6210 -0.9589 0.0000   -0.7248 0.8831 0.0000
C3 0.0000 1.1286 0.0000   1.0752 -0.3431 0.0000
N4 -0.6943 -0.9971 0.0000   -1.1610 -0.3583 0.0000
O5 -1.0958 0.3448 0.0000   -0.0047 -1.1488 0.0000
H6 2.1522 0.6949 0.0000   1.3163 1.8391 0.0000
H7 1.1668 -1.8899 0.0000   -1.4457 1.6862 0.0000
H8 -0.1829 2.1902 0.0000   2.0309 -0.8401 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4203 1.3600 2.2765 2.2233 1.0757 2.2583 2.2443
C2 1.4203 2.1779 1.3158 2.1557 2.2539 1.0792 3.2501
C3 1.3600 2.1779 2.2362 1.3473 2.1955 3.2362 1.0772
N4 2.2765 1.3158 2.2362 1.4007 3.3115 2.0642 3.2281
O5 2.2233 2.1557 1.3473 1.4007 3.2669 3.1802 2.0588
H6 1.0757 2.2539 2.1955 3.3115 3.2669 2.7663 2.7728
H7 2.2583 1.0792 3.2362 2.0642 3.1802 2.7663 4.2975
H8 2.2443 3.2501 1.0772 3.2281 2.0588 2.7728 4.2975
Maximum atom distance is 4.2975Å 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 112.553 C1 C3 O5 110.422
C2 C1 C3 103.114 C2 N4 O5 104.994
C3 O5 N4 108.917
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 128.727 C1 C3 H8 133.779
C2 C1 H6 128.579 C3 C1 H6 128.307
N4 C2 H7 118.720 O5 C3 H8 115.799

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