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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

HF/daug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1140 0.3679 0.0000   0.6773 0.9580 0.0000
C2 0.5936 -0.9607 0.0000   -0.7454 0.8484 0.0000
C3 0.0000 1.1070 0.0000   1.0587 -0.3234 0.0000
N4 -0.6834 -0.9640 0.0000   -1.1216 -0.3719 0.0000
O5 -1.0681 0.3376 0.0000   0.0108 -1.1201 0.0000
H6 2.1296 0.6907 0.0000   1.2828 1.8349 0.0000
H7 1.1235 -1.8897 0.0000   -1.4790 1.6266 0.0000
H8 -0.1704 2.1612 0.0000   2.0171 -0.7944 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 H6 H7 H8
C1 1.4269 1.3370 2.2371 2.1823 1.0657 2.2575 2.2059
C2 1.4269 2.1512 1.2770 2.1087 2.2554 1.0695 3.2141
C3 1.3370 2.1512 2.1809 1.3164 2.1699 3.2004 1.0679
N4 2.2371 1.2770 2.1809 1.3573 3.2636 2.0302 3.1671
O5 2.1823 2.1087 1.3164 1.3573 3.2171 3.1247 2.0326
H6 1.0657 2.2554 2.1699 3.2636 3.2171 2.7696 2.7300
H7 2.2575 1.0695 3.2004 2.0302 3.1247 2.7696 4.2525
H8 2.2059 3.2141 1.0679 3.1671 2.0326 2.7300 4.2525
Maximum atom distance is 4.2525Å 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 111.543 C1 C3 O5 110.667
C2 C1 C3 102.171 C2 N4 O5 106.314
C3 O5 N4 109.305
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 128.904 C1 C3 H8 132.747
C2 C1 H6 129.028 C3 C1 H6 128.801
N4 C2 H7 119.553 O5 C3 H8 116.585

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