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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/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1393 0.3622 0.0000   0.9956 0.6618 0.0000
C2 0.6244 -0.9654 0.0000   -0.3621 1.0912 0.0000
C3 0.0000 1.1318 0.0000   0.8827 -0.7084 0.0000
N4 -0.7085 -0.9843 0.0000   -1.2111 0.0635 0.0000
O5 -1.0956 0.3418 0.0000   -0.4192 -1.0684 0.0000
H6 2.1742 0.6964 0.0000   1.9039 1.2598 0.0000
H7 1.1578 -1.9162 0.0000   -0.7697 2.1023 0.0000
H8 -0.1898 2.2038 0.0000   1.5999 -1.5274 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4239 1.3748 2.2864 2.2350 1.0876 2.2785 2.2711
C2 1.4239 2.1882 1.3331 2.1604 2.2723 1.0902 3.2721
C3 1.3748 2.1882 2.2316 1.3507 2.2174 3.2605 1.0887
N4 2.2864 1.3331 2.2316 1.3815 3.3369 2.0861 3.2300
O5 2.2350 2.1604 1.3507 1.3815 3.2890 3.1900 2.0707
H6 1.0876 2.2723 2.2174 3.3369 3.2890 2.8033 2.8038
H7 2.2785 1.0902 3.2605 2.0861 3.1900 2.8033 4.3348
H8 2.2711 3.2721 1.0887 3.2300 2.0707 2.8038 4.3348
Maximum atom distance is 4.3348Å 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 112.009 C1 C3 O5 110.166
C2 C1 C3 102.844 C2 N4 O5 105.459
C3 O5 N4 109.522
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 129.513 C1 C3 H8 134.080
C2 C1 H6 129.086 C3 C1 H6 128.070
N4 C2 H7 118.478 O5 C3 H8 115.754

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