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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

MP3/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1239 0.3715 0.0000   0.7838 0.8871 0.0000
C2 0.6141 -0.9595 0.0000   -0.6405 0.9421 0.0000
C3 0.0000 1.1212 0.0000   1.0308 -0.4412 0.0000
N4 -0.6897 -0.9829 0.0000   -1.1750 -0.2473 0.0000
O5 -1.0888 0.3368 0.0000   -0.1188 -1.1335 0.0000
H6 2.1454 0.6995 0.0000   1.4873 1.6971 0.0000
H7 1.1518 -1.8914 0.0000   -1.2856 1.8032 0.0000
H8 -0.1867 2.1791 0.0000   1.9299 -1.0291 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4254 1.3510 2.2636 2.2130 1.0728 2.2631 2.2328
C2 1.4254 2.1695 1.3040 2.1401 2.2578 1.0759 3.2392
C3 1.3510 2.1695 2.2143 1.3420 2.1865 3.2253 1.0743
N4 2.2636 1.3040 2.2143 1.3787 3.2968 2.0535 3.2018
O5 2.2130 2.1401 1.3420 1.3787 3.2545 3.1599 2.0514
H6 1.0728 2.2578 2.1865 3.2968 3.2545 2.7749 2.7619
H7 2.2631 1.0759 3.2253 2.0535 3.1599 2.7749 4.2850
H8 2.2328 3.2392 1.0743 3.2018 2.0514 2.7619 4.2850
Maximum atom distance is 4.2850Å 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 111.986 C1 C3 O5 110.522
C2 C1 C3 102.746 C2 N4 O5 105.798
C3 O5 N4 108.947
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 129.053 C1 C3 H8 133.716
C2 C1 H6 128.762 C3 C1 H6 128.492
N4 C2 H7 118.961 O5 C3 H8 115.762

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