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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/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1223 0.3675 0.0000   0.6052 1.0140 0.0000
C2 0.6153 -0.9594 0.0000   -0.8006 0.8111 0.0000
C3 0.0000 1.1242 0.0000   1.0967 -0.2471 0.0000
N4 -0.6892 -0.9922 0.0000   -1.1194 -0.4542 0.0000
O5 -1.0913 0.3451 0.0000   0.0968 -1.1405 0.0000
H6 2.1458 0.6941 0.0000   1.1488 1.9407 0.0000
H7 1.1604 -1.8898 0.0000   -1.5884 1.5475 0.0000
H8 -0.1764 2.1860 0.0000   2.0937 -0.6527 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4204 1.3535 2.2650 2.2137 1.0743 2.2576 2.2346
C2 1.4204 2.1725 1.3049 2.1480 2.2531 1.0783 3.2435
C3 1.3535 2.1725 2.2258 1.3409 2.1884 3.2296 1.0764
N4 2.2650 1.3049 2.2258 1.3964 3.2986 2.0560 3.2193
O5 2.2137 2.1480 1.3409 1.3964 3.2558 3.1725 2.0557
H6 1.0743 2.2531 2.1884 3.2986 3.2558 2.7653 2.7601
H7 2.2576 1.0783 3.2296 2.0560 3.1725 2.7653 4.2894
H8 2.2346 3.2435 1.0764 3.2193 2.0557 2.7601 4.2894
Maximum atom distance is 4.2894Å 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 112.352 C1 C3 O5 110.487
C2 C1 C3 103.079 C2 N4 O5 105.294
C3 O5 N4 108.788
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 128.720 C1 C3 H8 133.425
C2 C1 H6 128.609 C3 C1 H6 128.312
N4 C2 H7 118.928 O5 C3 H8 116.088

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