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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

B2PLYP=FULL/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1274 0.3671 0.0000   -0.0034 1.1857 0.0000
C2 0.6180 -0.9602 0.0000   -1.1052 0.2872 0.0000
C3 0.0000 1.1261 0.0000   1.0698 0.3517 0.0000
N4 -0.6938 -0.9919 0.0000   -0.7256 -0.9689 0.0000
O5 -1.0924 0.3449 0.0000   0.6689 -0.9301 0.0000
H6 2.1532 0.6940 0.0000   -0.0132 2.2622 0.0000
H7 1.1571 -1.8960 0.0000   -2.1625 0.5071 0.0000
H8 -0.1863 2.1878 0.0000   2.1366 0.5063 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4217 1.3591 2.2724 2.2200 1.0766 2.2633 2.2452
C2 1.4217 2.1760 1.3122 2.1515 2.2568 1.0799 3.2492
C3 1.3591 2.1760 2.2288 1.3430 2.1961 3.2361 1.0779
N4 2.2724 1.3122 2.2288 1.3950 3.3087 2.0599 3.2199
O5 2.2200 2.1515 1.3430 1.3950 3.2643 3.1752 2.0536
H6 1.0766 2.2568 2.1961 3.3087 3.2643 2.7750 2.7757
H7 2.2633 1.0799 3.2361 2.0599 3.1752 2.7750 4.2991
H8 2.2452 3.2492 1.0779 3.2199 2.0536 2.7757 4.2991
Maximum atom distance is 4.2991Å 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 112.378 C1 C3 O5 110.479
C2 C1 C3 102.956 C2 N4 O5 105.222
C3 O5 N4 108.965
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 129.059 C1 C3 H8 133.903
C2 C1 H6 128.675 C3 C1 H6 128.369
N4 C2 H7 118.564 O5 C3 H8 115.618

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