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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

HF/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1321 0.3805 0.0000   0.6100 1.0268 0.0000
C2 0.6184 -0.9788 0.0000   -0.8269 0.8103 0.0000
C3 0.0000 1.1492 0.0000   1.1235 -0.2416 0.0000
N4 -0.6938 -1.0073 0.0000   -1.1307 -0.4665 0.0000
O5 -1.0986 0.3433 0.0000   0.1046 -1.1462 0.0000
H6 2.1529 0.6966 0.0000   1.1336 1.9583 0.0000
H7 1.1645 -1.9006 0.0000   -1.6133 1.5381 0.0000
H8 -0.1754 2.2043 0.0000   2.1181 -0.6349 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4532 1.3684 2.2934 2.2310 1.0686 2.2814 2.2440
C2 1.4532 2.2160 1.3124 2.1670 2.2719 1.0715 3.2806
C3 1.3684 2.2160 2.2653 1.3625 2.1999 3.2645 1.0696
N4 2.2934 1.3124 2.2653 1.4100 3.3176 2.0619 3.2532
O5 2.2310 2.1670 1.3625 1.4100 3.2706 3.1870 2.0774
H6 1.0686 2.2719 2.1999 3.3176 3.2706 2.7789 2.7738
H7 2.2814 1.0715 3.2645 2.0619 3.1870 2.7789 4.3181
H8 2.2440 3.2806 1.0696 3.2532 2.0774 2.7738 4.3181
Maximum atom distance is 4.3181Å 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 111.949 C1 C3 O5 109.563
C2 C1 C3 103.470 C2 N4 O5 105.441
C3 O5 N4 109.577
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 128.648 C1 C3 H8 133.611
C2 C1 H6 127.908 C3 C1 H6 128.621
N4 C2 H7 119.403 O5 C3 H8 116.826

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