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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

B97D3/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1316 0.3879 0.0000   0.4447 1.1105 0.0000
C2 0.6506 -0.9624 0.0000   -0.9282 0.6985 0.0000
C3 0.0000 1.1577 0.0000   1.1562 -0.0586 0.0000
N4 -0.6832 -1.0724 0.0000   -1.1056 -0.6280 0.0000
O5 -1.1441 0.3665 0.0000   0.3081 -1.1612 0.0000
H6 2.1590 0.7179 0.0000   0.8263 2.1199 0.0000
H7 1.2439 -1.8686 0.0000   -1.8033 1.3369 0.0000
H8 -0.1613 2.2264 0.0000   2.2154 -0.2738 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4334 1.3686 2.3293 2.2758 1.0791 2.2593 2.2476
C2 1.4334 2.2176 1.3383 2.2332 2.2580 1.0832 3.2905
C3 1.3686 2.2176 2.3324 1.3910 2.2034 3.2719 1.0808
N4 2.3293 1.3383 2.3324 1.5110 3.3591 2.0850 3.3398
O5 2.2758 2.2332 1.3910 1.5110 3.3218 3.2708 2.1036
H6 1.0791 2.2580 2.2034 3.3591 3.3218 2.7437 2.7676
H7 2.2593 1.0832 3.2719 2.0850 3.2708 2.7437 4.3294
H8 2.2476 3.2905 1.0808 3.3398 2.1036 2.7676 4.3294
Maximum atom distance is 4.3294Å 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 114.322 C1 C3 O5 111.112
C2 C1 C3 104.620 C2 N4 O5 103.046
C3 O5 N4 106.900
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 127.185 C1 C3 H8 132.809
C2 C1 H6 127.413 C3 C1 H6 127.967
N4 C2 H7 118.492 O5 C3 H8 116.079

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