return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C3H3NO (Isoxazole) 1A' CS

1910171554
InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H INChIKey=CTAPFRYPJLPFDF-UHFFFAOYSA-N

MP2/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1471 0.3919 0.0000   -0.3504 1.1604 0.0000
C2 0.6686 -0.9799 0.0000   -1.1860 -0.0281 0.0000
C3 0.0000 1.1820 0.0000   0.9603 0.6892 0.0000
N4 -0.7007 -1.0636 0.0000   -0.4556 -1.1894 0.0000
O5 -1.1497 0.3517 0.0000   0.9561 -0.7290 0.0000
H6 2.1783 0.7286 0.0000   -0.6781 2.1946 0.0000
H7 1.2338 -1.9080 0.0000   -2.2694 -0.1101 0.0000
H8 -0.2037 2.2472 0.0000   1.9445 1.1447 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4528 1.3928 2.3521 2.2971 1.0848 2.3015 2.2949
C2 1.4528 2.2629 1.3718 2.2538 2.2800 1.0866 3.3429
C3 1.3928 2.2629 2.3524 1.4182 2.2250 3.3272 1.0845
N4 2.3521 1.3718 2.3524 1.4849 3.3913 2.1107 3.3479
O5 2.2971 2.2538 1.4182 1.4849 3.3493 3.2844 2.1185
H6 1.0848 2.2800 2.2250 3.3913 3.3493 2.8007 2.8249
H7 2.3015 1.0866 3.3272 2.1107 3.2844 2.8007 4.3968
H8 2.2949 3.3429 1.0845 3.3479 2.1185 2.8249 4.3968
Maximum atom distance is 4.3968Å 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 112.725 C1 C3 O5 109.605
C2 C1 C3 105.333 C2 N4 O5 104.106
C3 O5 N4 108.231
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 129.434 C1 C3 H8 135.386
C2 C1 H6 127.311 C3 C1 H6 127.356
N4 C2 H7 117.840 O5 C3 H8 115.009

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