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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

CCD/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1293 0.3710 0.0000   -0.1970 1.1723 0.0000
C2 0.6131 -0.9641 0.0000   -1.1386 0.0941 0.0000
C3 0.0000 1.1232 0.0000   0.9943 0.5226 0.0000
N4 -0.6949 -0.9786 0.0000   -0.5429 -1.0704 0.0000
O5 -1.0878 0.3360 0.0000   0.8036 -0.8066 0.0000
H6 2.1578 0.7001 0.0000   -0.3843 2.2358 0.0000
H7 1.1464 -1.9068 0.0000   -2.2212 0.1276 0.0000
H8 -0.1917 2.1875 0.0000   2.0255 0.8481 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4315 1.3569 2.2692 2.2174 1.0799 2.2779 2.2460
C2 1.4315 2.1755 1.3081 2.1409 2.2706 1.0831 3.2527
C3 1.3569 2.1755 2.2137 1.3428 2.1989 3.2397 1.0813
N4 2.2692 1.3081 2.2137 1.3720 3.3100 2.0621 3.2058
O5 2.2174 2.1409 1.3428 1.3720 3.2660 3.1657 2.0569
H6 1.0799 2.2706 2.1989 3.3100 3.2660 2.7962 2.7807
H7 2.2779 1.0831 3.2397 2.0621 3.1657 2.7962 4.3074
H8 2.2460 3.2527 1.0813 3.2058 2.0569 2.7807 4.3074
Maximum atom distance is 4.3074Å 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 111.772 C1 C3 O5 110.441
C2 C1 C3 102.528 C2 N4 O5 106.008
C3 O5 N4 109.252
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 129.362 C1 C3 H8 133.878
C2 C1 H6 128.880 C3 C1 H6 128.593
N4 C2 H7 118.866 O5 C3 H8 115.681

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