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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

PBEPBEultrafine/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1376 0.3675 0.0000   -0.0703 1.1934 0.0000
C2 0.6229 -0.9639 0.0000   -1.1242 0.2307 0.0000
C3 0.0000 1.1336 0.0000   1.0563 0.4113 0.0000
N4 -0.7019 -0.9983 0.0000   -0.6756 -1.0163 0.0000
O5 -1.1011 0.3459 0.0000   0.7219 -0.9005 0.0000
H6 2.1786 0.7000 0.0000   -0.1382 2.2841 0.0000
H7 1.1708 -1.9142 0.0000   -2.2086 0.3965 0.0000
H8 -0.1908 2.2117 0.0000   2.1302 0.6247 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4274 1.3715 2.2911 2.2388 1.0927 2.2819 2.2728
C2 1.4274 2.1880 1.3253 2.1651 2.2778 1.0969 3.2782
C3 1.3715 2.1880 2.2445 1.3538 2.2213 3.2649 1.0949
N4 2.2911 1.3253 2.2445 1.4023 3.3438 2.0847 3.2504
O5 2.2388 2.1651 1.3538 1.4023 3.2987 3.2046 2.0759
H6 1.0927 2.2778 2.2213 3.3438 3.2987 2.8017 2.8105
H7 2.2819 1.0969 3.2649 2.0847 3.2046 2.8017 4.3447
H8 2.2728 3.2782 1.0949 3.2504 2.0759 2.8105 4.3447
Maximum atom distance is 4.3447Å 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 112.626 C1 C3 O5 110.466
C2 C1 C3 102.820 C2 N4 O5 105.049
C3 O5 N4 109.040
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 128.896 C1 C3 H8 133.992
C2 C1 H6 128.851 C3 C1 H6 128.329
N4 C2 H7 118.478 O5 C3 H8 115.542

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