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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

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


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1341 0.3666 0.0000   0.7688 0.9108 0.0000
C2 0.6224 -0.9618 0.0000   -0.6544 0.9403 0.0000
C3 0.0000 1.1297 0.0000   1.0456 -0.4278 0.0000
N4 -0.6996 -0.9963 0.0000   -1.1870 -0.2702 0.0000
O5 -1.0987 0.3464 0.0000   -0.0955 -1.1481 0.0000
H6 2.1670 0.6986 0.0000   1.4672 1.7410 0.0000
H7 1.1698 -1.9034 0.0000   -1.3186 1.8035 0.0000
H8 -0.1889 2.2005 0.0000   1.9651 -1.0082 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4235 1.3669 2.2847 2.2329 1.0849 2.2703 2.2613
C2 1.4235 2.1821 1.3224 2.1619 2.2677 1.0892 3.2647
C3 1.3669 2.1821 2.2381 1.3494 2.2095 3.2509 1.0873
N4 2.2847 1.3224 2.2381 1.4007 3.3301 2.0779 3.2373
O5 2.2329 2.1619 1.3494 1.4007 3.2847 3.1950 2.0653
H6 1.0849 2.2677 2.2095 3.3301 3.2847 2.7865 2.7940
H7 2.2703 1.0892 3.2509 2.0779 3.1950 2.7865 4.3230
H8 2.2613 3.2647 1.0873 3.2373 2.0653 2.7940 4.3230
Maximum atom distance is 4.3230Å 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 112.559 C1 C3 O5 110.578
C2 C1 C3 102.870 C2 N4 O5 105.063
C3 O5 N4 108.930
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 128.763 C1 C3 H8 133.941
C2 C1 H6 128.879 C3 C1 H6 128.251
N4 C2 H7 118.678 O5 C3 H8 115.481

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