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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

TPSSh/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1277 0.3682 0.0000   -0.0064 1.1863 0.0000
C2 0.6179 -0.9590 0.0000   -1.1049 0.2837 0.0000
C3 0.0000 1.1266 0.0000   1.0691 0.3555 0.0000
N4 -0.6931 -0.9954 0.0000   -0.7259 -0.9718 0.0000
O5 -1.0932 0.3455 0.0000   0.6728 -0.9283 0.0000
H6 2.1550 0.6953 0.0000   -0.0203 2.2642 0.0000
H7 1.1592 -1.8952 0.0000   -2.1642 0.5019 0.0000
H8 -0.1903 2.1887 0.0000   2.1370 0.5101 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4217 1.3590 2.2748 2.2210 1.0781 2.2637 2.2475
C2 1.4217 2.1752 1.3115 2.1516 2.2581 1.0815 3.2498
C3 1.3590 2.1752 2.2324 1.3436 2.1977 3.2366 1.0790
N4 2.2748 1.3115 2.2324 1.3993 3.3121 2.0592 3.2236
O5 2.2210 2.1516 1.3436 1.3993 3.2669 3.1771 2.0525
H6 1.0781 2.2581 2.1977 3.3121 3.2669 2.7753 2.7804
H7 2.2637 1.0815 3.2366 2.0592 3.1771 2.7753 4.3012
H8 2.2475 3.2498 1.0790 3.2236 2.0525 2.7804 4.3012
Maximum atom distance is 4.3012Å 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 112.607 C1 C3 O5 110.531
C2 C1 C3 102.908 C2 N4 O5 105.022
C3 O5 N4 108.932
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 128.954 C1 C3 H8 134.079
C2 C1 H6 128.673 C3 C1 H6 128.419
N4 C2 H7 118.439 O5 C3 H8 115.390

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