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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

MP2=FULL/daug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1373 0.3623 0.0000   0.7683 0.9135 0.0000
C2 0.6294 -0.9670 0.0000   -0.6542 0.9503 0.0000
C3 0.0000 1.1369 0.0000   1.0511 -0.4332 0.0000
N4 -0.7064 -0.9909 0.0000   -1.1853 -0.2756 0.0000
O5 -1.0997 0.3442 0.0000   -0.1008 -1.1479 0.0000
H6 2.1690 0.6974 0.0000   1.4712 1.7397 0.0000
H7 1.1635 -1.9136 0.0000   -1.3259 1.8048 0.0000
H8 -0.1899 2.2056 0.0000   1.9669 -1.0159 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4230 1.3760 2.2870 2.2371 1.0848 2.2760 2.2714
C2 1.4230 2.1960 1.3360 2.1700 2.2673 1.0869 3.2766
C3 1.3760 2.1960 2.2420 1.3556 2.2131 3.2648 1.0854
N4 2.2870 1.3360 2.2420 1.3918 3.3345 2.0852 3.2380
O5 2.2371 2.1700 1.3556 1.3918 3.2877 3.1968 2.0719
H6 1.0848 2.2673 2.2131 3.3345 3.2877 2.7979 2.7998
H7 2.2760 1.0869 3.2648 2.0852 3.1968 2.7979 4.3358
H8 2.2714 3.2766 1.0854 3.2380 2.0719 2.7998 4.3358
Maximum atom distance is 4.3358Å 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 111.939 C1 C3 O5 109.958
C2 C1 C3 103.345 C2 N4 O5 105.385
C3 O5 N4 109.372
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 129.656 C1 C3 H8 134.332
C2 C1 H6 128.906 C3 C1 H6 127.749
N4 C2 H7 118.405 O5 C3 H8 115.710

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