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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

BLYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1349 0.3905 0.0000   0.4286 1.1210 0.0000
C2 0.6539 -0.9653 0.0000   -0.9427 0.6861 0.0000
C3 0.0000 1.1617 0.0000   1.1611 -0.0392 0.0000
N4 -0.6834 -1.0806 0.0000   -1.1030 -0.6465 0.0000
O5 -1.1508 0.3699 0.0000   0.3308 -1.1626 0.0000
H6 2.1650 0.7217 0.0000   0.7944 2.1394 0.0000
H7 1.2519 -1.8723 0.0000   -1.8289 1.3144 0.0000
H8 -0.1593 2.2340 0.0000   2.2274 -0.2347 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4387 1.3721 2.3388 2.2858 1.0821 2.2658 2.2524
C2 1.4387 2.2253 1.3422 2.2449 2.2649 1.0863 3.3011
C3 1.3721 2.2253 2.3441 1.3969 2.2092 3.2821 1.0841
N4 2.3388 1.3422 2.3441 1.5239 3.3707 2.0910 3.3558
O5 2.2858 2.2449 1.3969 1.5239 3.3344 3.2864 2.1114
H6 1.0821 2.2649 2.2092 3.3707 3.3344 2.7500 2.7730
H7 2.2658 1.0863 3.2821 2.0910 3.2864 2.7500 4.3420
H8 2.2524 3.3011 1.0841 3.3558 2.1114 2.7730 4.3420
Maximum atom distance is 4.3420Å 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 114.458 C1 C3 O5 111.271
C2 C1 C3 104.665 C2 N4 O5 102.937
C3 O5 N4 106.669
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 127.064 C1 C3 H8 132.649
C2 C1 H6 127.358 C3 C1 H6 127.977
N4 C2 H7 118.477 O5 C3 H8 116.080

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