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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

BLYP/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1291 0.3716 0.0000   0.4680 1.0927 0.0000
C2 0.6271 -0.9641 0.0000   -0.9063 0.7082 0.0000
C3 0.0000 1.1372 0.0000   1.1330 -0.0984 0.0000
N4 -0.6900 -1.0177 0.0000   -1.0736 -0.5994 0.0000
O5 -1.1089 0.3556 0.0000   0.2583 -1.1355 0.0000
H6 2.1582 0.7011 0.0000   0.8852 2.0894 0.0000
H7 1.1834 -1.8954 0.0000   -1.7859 1.3429 0.0000
H8 -0.1769 2.2052 0.0000   2.1816 -0.3671 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4270 1.3642 2.2890 2.2381 1.0806 2.2677 2.2511
C2 1.4270 2.1929 1.3182 2.1807 2.2622 1.0848 3.2697
C3 1.3642 2.1929 2.2627 1.3567 2.2018 3.2553 1.0825
N4 2.2890 1.3182 2.2627 1.4357 3.3266 2.0688 3.2634
O5 2.2381 2.1807 1.3567 1.4357 3.2853 3.2127 2.0711
H6 1.0806 2.2622 2.2018 3.3266 3.2853 2.7735 2.7776
H7 2.2677 1.0848 3.2553 2.0688 3.2127 2.7735 4.3203
H8 2.2511 3.2697 1.0825 3.2634 2.0711 2.7776 4.3203
Maximum atom distance is 4.3203Å 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 112.924 C1 C3 O5 110.681
C2 C1 C3 103.543 C2 N4 O5 104.637
C3 O5 N4 108.215
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 128.552 C1 C3 H8 133.547
C2 C1 H6 128.348 C3 C1 H6 128.108
N4 C2 H7 118.524 O5 C3 H8 115.773

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