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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

B1B95/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1246 0.3639 0.0000   -0.2348 1.1584 0.0000
C2 0.6115 -0.9573 0.0000   -1.1342 0.0630 0.0000
C3 0.0000 1.1208 0.0000   0.9765 0.5500 0.0000
N4 -0.6944 -0.9801 0.0000   -0.5132 -1.0860 0.0000
O5 -1.0836 0.3397 0.0000   0.8277 -0.7775 0.0000
H6 2.1505 0.6904 0.0000   -0.4537 2.2126 0.0000
H7 1.1480 -1.8946 0.0000   -2.2141 0.0706 0.0000
H8 -0.1851 2.1828 0.0000   1.9928 0.9098 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4173 1.3556 2.2616 2.2083 1.0766 2.2586 2.2414
C2 1.4173 2.1661 1.3061 2.1344 2.2547 1.0799 3.2396
C3 1.3556 2.1661 2.2126 1.3358 2.1931 3.2264 1.0781
N4 2.2616 1.3061 2.2126 1.3759 3.2991 2.0569 3.2036
O5 2.2083 2.1344 1.3358 1.3759 3.2531 3.1578 2.0505
H6 1.0766 2.2547 2.1931 3.2991 3.2531 2.7726 2.7717
H7 2.2586 1.0799 3.2264 2.0569 3.1578 2.7726 4.2898
H8 2.2414 3.2396 1.0781 3.2036 2.0505 2.7717 4.2898
Maximum atom distance is 4.2898Å 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 112.224 C1 C3 O5 110.274
C2 C1 C3 102.717 C2 N4 O5 105.431
C3 O5 N4 109.354
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 128.989 C1 C3 H8 133.829
C2 C1 H6 128.881 C3 C1 H6 128.402
N4 C2 H7 118.787 O5 C3 H8 115.897

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