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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/daug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1272 0.3633 0.0000   0.7278 0.9343 0.0000
C2 0.6121 -0.9617 0.0000   -0.6935 0.9048 0.0000
C3 0.0000 1.1230 0.0000   1.0549 -0.3850 0.0000
N4 -0.6966 -0.9801 0.0000   -1.1595 -0.3183 0.0000
O5 -1.0857 0.3418 0.0000   -0.0512 -1.1371 0.0000
H6 2.1575 0.6923 0.0000   1.3901 1.7894 0.0000
H7 1.1493 -1.9042 0.0000   -1.3947 1.7325 0.0000
H8 -0.1811 2.1908 0.0000   1.9959 -0.9213 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4216 1.3593 2.2652 2.2130 1.0816 2.2676 2.2475
C2 1.4216 2.1727 1.3088 2.1404 2.2636 1.0849 3.2507
C3 1.3593 2.1727 2.2155 1.3375 2.2001 3.2380 1.0831
N4 2.2652 1.3088 2.2155 1.3780 3.3080 2.0643 3.2125
O5 2.2130 2.1404 1.3375 1.3780 3.2621 3.1685 2.0584
H6 1.0816 2.2636 2.2001 3.3080 3.2621 2.7854 2.7776
H7 2.2676 1.0849 3.2380 2.0643 3.1685 2.7854 4.3057
H8 2.2475 3.2507 1.0831 3.2125 2.0584 2.7776 4.3057
Maximum atom distance is 4.3057Å 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 112.050 C1 C3 O5 110.284
C2 C1 C3 102.736 C2 N4 O5 105.594
C3 O5 N4 109.335
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 129.078 C1 C3 H8 133.606
C2 C1 H6 128.950 C3 C1 H6 128.314
N4 C2 H7 118.872 O5 C3 H8 116.110

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