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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

CCD/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1233 0.3697 0.0000   -0.1487 1.1732 0.0000
C2 0.6128 -0.9608 0.0000   -1.1309 0.1407 0.0000
C3 0.0000 1.1206 0.0000   1.0120 0.4814 0.0000
N4 -0.6903 -0.9803 0.0000   -0.5887 -1.0444 0.0000
O5 -1.0868 0.3374 0.0000   0.7715 -0.8365 0.0000
H6 2.1448 0.7001 0.0000   -0.2891 2.2376 0.0000
H7 1.1481 -1.8951 0.0000   -2.2045 0.2227 0.0000
H8 -0.1839 2.1803 0.0000   2.0479 0.7705 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4250 1.3512 2.2609 2.2104 1.0735 2.2649 2.2332
C2 1.4250 2.1697 1.3033 2.1387 2.2595 1.0767 3.2405
C3 1.3512 2.1697 2.2114 1.3396 2.1856 3.2268 1.0755
N4 2.2609 1.3033 2.2114 1.3760 3.2956 2.0534 3.2008
O5 2.2104 2.1387 1.3396 1.3760 3.2518 3.1589 2.0522
H6 1.0735 2.2595 2.1856 3.2956 3.2518 2.7800 2.7593
H7 2.2649 1.0767 3.2268 2.0534 3.1589 2.7800 4.2875
H8 2.2332 3.2405 1.0755 3.2008 2.0522 2.7593 4.2875
Maximum atom distance is 4.2875Å 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 111.848 C1 C3 O5 110.460
C2 C1 C3 102.769 C2 N4 O5 105.891
C3 O5 N4 109.032
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 129.201 C1 C3 H8 133.606
C2 C1 H6 128.918 C3 C1 H6 128.313
N4 C2 H7 118.951 O5 C3 H8 115.935

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