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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/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1247 0.3734 0.0000   -0.2576 1.1567 0.0000
C2 0.6157 -0.9590 0.0000   -1.1391 0.0354 0.0000
C3 0.0000 1.1223 0.0000   0.9627 0.5767 0.0000
N4 -0.6883 -0.9902 0.0000   -0.4958 -1.0993 0.0000
O5 -1.0929 0.3399 0.0000   0.8532 -0.7629 0.0000
H6 2.1474 0.7016 0.0000   -0.5016 2.2027 0.0000
H7 1.1577 -1.8901 0.0000   -2.2163 0.0219 0.0000
H8 -0.1858 2.1817 0.0000   1.9671 0.9617 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4263 1.3512 2.2685 2.2178 1.0741 2.2637 2.2332
C2 1.4263 2.1704 1.3044 2.1463 2.2591 1.0773 3.2414
C3 1.3512 2.1704 2.2218 1.3441 2.1882 3.2271 1.0756
N4 2.2685 1.3044 2.2218 1.3903 3.3020 2.0536 3.2115
O5 2.2178 2.1463 1.3441 1.3903 3.2604 3.1683 2.0531
H6 1.0741 2.2591 2.1882 3.3020 3.2604 2.7742 2.7630
H7 2.2637 1.0773 3.2271 2.0536 3.1683 2.7742 4.2877
H8 2.2332 3.2414 1.0756 3.2115 2.0531 2.7630 4.2877
Maximum atom distance is 4.2877Å 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 112.276 C1 C3 O5 110.744
C2 C1 C3 102.754 C2 N4 O5 105.549
C3 O5 N4 108.678
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 128.892 C1 C3 H8 133.607
C2 C1 H6 128.698 C3 C1 H6 128.548
N4 C2 H7 118.831 O5 C3 H8 115.650

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