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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

B97D3/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1332 0.3688 0.0000   0.6198 1.0179 0.0000
C2 0.6245 -0.9648 0.0000   -0.7951 0.8298 0.0000
C3 0.0000 1.1368 0.0000   1.1063 -0.2617 0.0000
N4 -0.6975 -1.0049 0.0000   -1.1385 -0.4475 0.0000
O5 -1.1022 0.3486 0.0000   0.0856 -1.1528 0.0000
H6 2.1648 0.6972 0.0000   1.1768 1.9462 0.0000
H7 1.1739 -1.9016 0.0000   -1.5804 1.5801 0.0000
H8 -0.1852 2.2046 0.0000   2.1028 -0.6877 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4273 1.3689 2.2888 2.2355 1.0826 2.2708 2.2601
C2 1.4273 2.1924 1.3226 2.1694 2.2660 1.0861 3.2711
C3 1.3689 2.1924 2.2524 1.3550 2.2090 3.2573 1.0837
N4 2.2888 1.3226 2.2524 1.4127 3.3302 2.0752 3.2501
O5 2.2355 2.1694 1.3550 1.4127 3.2856 3.2007 2.0701
H6 1.0826 2.2660 2.2090 3.3302 3.2856 2.7813 2.7919
H7 2.2708 1.0861 3.2573 2.0752 3.2007 2.7813 4.3253
H8 2.2601 3.2711 1.0837 3.2501 2.0701 2.7919 4.3253
Maximum atom distance is 4.3253Å 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 112.618 C1 C3 O5 110.305
C2 C1 C3 103.245 C2 N4 O5 104.908
C3 O5 N4 108.924
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 128.730 C1 C3 H8 133.964
C2 C1 H6 128.536 C3 C1 H6 128.219
N4 C2 H7 118.652 O5 C3 H8 115.730

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