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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

B1B95/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1234 0.3628 0.0000   0.8259 0.8435 0.0000
C2 0.6095 -0.9554 0.0000   -0.5831 0.9717 0.0000
C3 0.0000 1.1153 0.0000   0.9981 -0.4976 0.0000
N4 -0.6940 -0.9749 0.0000   -1.1822 -0.1861 0.0000
O5 -1.0806 0.3392 0.0000   -0.1786 -1.1184 0.0000
H6 2.1469 0.6905 0.0000   1.5758 1.6133 0.0000
H7 1.1447 -1.8920 0.0000   -1.1825 1.8686 0.0000
H8 -0.1854 2.1763 0.0000   1.8649 -1.1369 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4148 1.3521 2.2567 2.2041 1.0747 2.2549 2.2364
C2 1.4148 2.1585 1.3037 2.1289 2.2522 1.0787 3.2310
C3 1.3521 2.1585 2.2024 1.3305 2.1885 3.2177 1.0771
N4 2.2567 1.3037 2.2024 1.3698 3.2931 2.0547 3.1920
O5 2.2041 2.1289 1.3305 1.3698 3.2466 3.1512 2.0436
H6 1.0747 2.2522 2.1885 3.2931 3.2466 2.7701 2.7654
H7 2.2549 1.0787 3.2177 2.0547 3.1512 2.7701 4.2802
H8 2.2364 3.2310 1.0771 3.1920 2.0436 2.7654 4.2802
Maximum atom distance is 4.2802Å 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 112.157 C1 C3 O5 110.500
C2 C1 C3 102.518 C2 N4 O5 105.533
C3 O5 N4 109.292
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 128.958 C1 C3 H8 133.728
C2 C1 H6 129.047 C3 C1 H6 128.435
N4 C2 H7 118.885 O5 C3 H8 115.772

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