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Geometry for (Isoxazole, 5-methyl-) 1A C1

1910171554
InChI=1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3 INChIKey=AGQOIYCTCOEHGR-UHFFFAOYSA-N

wB97X-D/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.1030 0.0123 0.0000   2.1026 -0.0432 0.0000
H2 2.4523 -0.5272 -0.8846   2.4376 -0.5917 -0.8846
H3 2.5458 1.0098 -0.0004   2.5715 0.9423 -0.0005
H4 2.4524 -0.5264 0.8851   2.4376 -0.5909 0.8851
C5 0.6203 0.1136 -0.0000   0.6231 0.0972 -0.0000
O6 -0.0649 -1.0433 0.0000   -0.0924 -1.0412 0.0000
N7 -1.4292 -0.7893 -0.0001   -1.4496 -0.7513 -0.0000
C8 -1.5272 0.5153 0.0001   -1.5131 0.5554 0.0001
H9 -2.5125 0.9607 0.0001   -2.4863 1.0267 0.0001
C10 -0.2590 1.1503 -0.0001   -0.2286 1.1568 -0.0001
H11 -0.0362 2.2056 -0.0001   0.0220 2.2058 -0.0001
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 O6 N7 C8 H9 C10 H11
C1 1.0935 1.0913 1.0935 1.4862 2.4113 3.6221 3.6649 4.7120 2.6219 3.0638
H2 1.0935 1.7756 1.7697 2.1329 2.7176 3.9897 4.2079 5.2580 3.3088 3.8005
H3 1.0913 1.7756 1.7756 2.1238 3.3213 4.3632 4.1029 5.0586 2.8083 2.8455
H4 1.0935 1.7697 1.7756 2.1329 2.7180 3.9899 4.2078 5.2579 3.3086 3.8001
C5 1.4862 2.1329 2.1238 2.1329 1.3446 2.2396 2.1848 3.2454 1.3594 2.1927
O6 2.4113 2.7176 3.3213 2.7180 1.3446 1.3877 2.1372 3.1634 2.2022 3.2490
N7 3.6221 3.9897 4.3632 3.9899 2.2396 1.3877 1.3083 2.0582 2.2653 3.3030
C8 3.6649 4.2079 4.1029 4.2078 2.1848 2.1372 1.3083 1.0813 1.4183 2.2540
H9 4.7120 5.2580 5.0586 5.2579 3.2454 3.1634 2.0582 1.0813 2.2615 2.7716
C10 2.6219 3.3088 2.8083 3.3086 1.3594 2.2022 2.2653 1.4183 2.2615 1.0786
H11 3.0638 3.8005 2.8455 3.8001 2.1927 3.2490 3.3030 2.2540 2.7716 1.0786
Maximum atom distance is 5.2580Å between atoms H2 and H9.
picture of Isoxazole, 5-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 O6 116.733 C1 C5 C10 134.209
C5 O6 N7 110.094 C5 C10 C8 103.704
O6 C5 C10 109.058 O6 N7 C8 104.841
N7 C8 C10 112.303
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.726 H2 C1 H4 108.039
H2 C1 C5 110.629 H3 C1 H4 108.725
H3 C1 C5 110.029 H4 C1 C5 110.630
C5 C10 H11 127.776 N7 C8 H9 118.621
C8 C10 H11 128.520 H9 C8 C10 129.076

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