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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

B3LYP/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1340 0.3826 0.0000   0.5441 1.0660 0.0000
C2 0.6434 -0.9700 0.0000   -0.8656 0.7781 0.0000
C3 0.0000 1.1584 0.0000   1.1460 -0.1692 0.0000
N4 -0.6934 -1.0382 0.0000   -1.1284 -0.5344 0.0000
O5 -1.1250 0.3504 0.0000   0.1823 -1.1641 0.0000
H6 2.1622 0.7078 0.0000   1.0160 2.0357 0.0000
H7 1.2097 -1.8913 0.0000   -1.6943 1.4729 0.0000
H8 -0.1824 2.2221 0.0000   2.1717 -0.5050 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4388 1.3740 2.3148 2.2592 1.0784 2.2751 2.2621
C2 1.4388 2.2235 1.3385 2.2069 2.2631 1.0814 3.2972
C3 1.3740 2.2235 2.3035 1.3851 2.2087 3.2808 1.0793
N4 2.3148 1.3385 2.3035 1.4541 3.3471 2.0855 3.3002
O5 2.2592 2.2069 1.3851 1.4541 3.3065 3.2366 2.0957
H6 1.0784 2.2631 2.2087 3.3471 3.3065 2.7681 2.7912
H7 2.2751 1.0814 3.2808 2.0855 3.2366 2.7681 4.3426
H8 2.2621 3.2972 1.0793 3.3002 2.0957 2.7912 4.3426
Maximum atom distance is 4.3426Å 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 112.864 C1 C3 O5 109.935
C2 C1 C3 104.437 C2 N4 O5 104.340
C3 O5 N4 108.425
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 128.482 C1 C3 H8 134.109
C2 C1 H6 127.491 C3 C1 H6 128.072
N4 C2 H7 118.654 O5 C3 H8 115.956

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