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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

CCSD=FULL/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1264 0.3737 0.0000   0.7434 0.9251 0.0000
C2 0.6192 -0.9601 0.0000   -0.6836 0.9154 0.0000
C3 0.0000 1.1269 0.0000   1.0560 -0.3934 0.0000
N4 -0.6909 -0.9953 0.0000   -1.1738 -0.3000 0.0000
O5 -1.0967 0.3405 0.0000   -0.0637 -1.1465 0.0000
H6 2.1559 0.7021 0.0000   1.4105 1.7752 0.0000
H7 1.1679 -1.8946 0.0000   -1.3678 1.7558 0.0000
H8 -0.1885 2.1921 0.0000   1.9884 -0.9418 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4270 1.3551 2.2752 2.2233 1.0806 2.2687 2.2440
C2 1.4270 2.1769 1.3106 2.1531 2.2637 1.0837 3.2540
C3 1.3551 2.1769 2.2318 1.3495 2.1973 3.2394 1.0817
N4 2.2752 1.3106 2.2318 1.3960 3.3144 2.0649 3.2267
O5 2.2233 2.1531 1.3495 1.3960 3.2726 3.1818 2.0623
H6 1.0806 2.2637 2.1973 3.3144 3.2726 2.7783 2.7778
H7 2.2687 1.0837 3.2394 2.0649 3.1818 2.7783 4.3059
H8 2.2440 3.2540 1.0817 3.2267 2.0623 2.7778 4.3059
Maximum atom distance is 4.3059Å 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 112.359 C1 C3 O5 110.585
C2 C1 C3 102.949 C2 N4 O5 105.361
C3 O5 N4 108.747
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 128.760 C1 C3 H8 133.804
C2 C1 H6 128.514 C3 C1 H6 128.537
N4 C2 H7 118.881 O5 C3 H8 115.611

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