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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

mPW1PW91/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1272 0.3635 0.0000   0.7332 0.9301 0.0000
C2 0.6123 -0.9615 0.0000   -0.6882 0.9087 0.0000
C3 0.0000 1.1232 0.0000   1.0529 -0.3910 0.0000
N4 -0.6966 -0.9802 0.0000   -1.1614 -0.3117 0.0000
O5 -1.0859 0.3415 0.0000   -0.0580 -1.1369 0.0000
H6 2.1583 0.6924 0.0000   1.4005 1.7821 0.0000
H7 1.1499 -1.9049 0.0000   -1.3854 1.7411 0.0000
H8 -0.1814 2.1917 0.0000   1.9914 -0.9331 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4215 1.3593 2.2653 2.2132 1.0823 2.2685 2.2483
C2 1.4215 2.1727 1.3090 2.1405 2.2640 1.0858 3.2516
C3 1.3593 2.1727 2.2157 1.3380 2.2008 3.2390 1.0838
N4 2.2653 1.3090 2.2157 1.3778 3.3088 2.0651 3.2135
O5 2.2132 2.1405 1.3380 1.3778 3.2631 3.1694 2.0595
H6 1.0823 2.2640 2.2008 3.3088 3.2631 2.7862 2.7788
H7 2.2685 1.0858 3.2390 2.0651 3.1694 2.7862 4.3075
H8 2.2483 3.2516 1.0838 3.2135 2.0595 2.7788 4.3075
Maximum atom distance is 4.3075Å 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 112.057 C1 C3 O5 110.273
C2 C1 C3 102.742 C2 N4 O5 105.595
C3 O5 N4 109.334
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 129.085 C1 C3 H8 133.616
C2 C1 H6 128.933 C3 C1 H6 128.325
N4 C2 H7 118.858 O5 C3 H8 116.111

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