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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

B1B95/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.0932 0.0150 -0.0000   2.0918 -0.0766 -0.0000
H2 2.4453 -0.5243 -0.8812   2.4596 0.4521 -0.8812
H3 2.5344 1.0096 -0.0005   2.5036 -1.0838 -0.0005
H4 2.4453 -0.5234 0.8816   2.4597 0.4512 0.8816
C5 0.6166 0.1109 -0.0000   0.6131 -0.1290 -0.0000
O6 -0.0647 -1.0435 0.0000   -0.0340 1.0449 0.0000
N7 -1.4204 -0.7858 0.0000   -1.3966 0.8273 0.0000
C8 -1.5218 0.5133 -0.0000   -1.5363 -0.4683 -0.0000
H9 -2.5056 0.9579 -0.0001   -2.5327 -0.8837 -0.0001
C10 -0.2583 1.1487 0.0000   -0.2920 -1.1406 0.0000
H11 -0.0370 2.2013 0.0001   -0.1018 -2.1993 0.0001
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 O6 N7 C8 H9 C10 H11
C1 1.0914 1.0881 1.0914 1.4797 2.4035 3.6036 3.6491 4.6944 2.6105 3.0524
H2 1.0914 1.7710 1.7628 2.1269 2.7104 3.9734 4.1941 5.2426 3.2992 3.7904
H3 1.0881 1.7710 1.7710 2.1179 3.3122 4.3432 4.0864 5.0403 2.7961 2.8341
H4 1.0914 1.7628 1.7710 2.1269 2.7107 3.9737 4.1941 5.2425 3.2989 3.7899
C5 1.4797 2.1269 2.1179 2.1269 1.3404 2.2256 2.1760 3.2351 1.3574 2.1902
O6 2.4035 2.7104 3.3122 2.7107 1.3404 1.3799 2.1323 3.1565 2.2007 3.2449
N7 3.6036 3.9734 4.3432 3.9737 2.2256 1.3799 1.3030 2.0538 2.2567 3.2919
C8 3.6491 4.1941 4.0864 4.1941 2.1760 2.1323 1.3030 1.0796 1.4143 2.2481
H9 4.6944 5.2426 5.0403 5.2425 3.2351 3.1565 2.0538 1.0796 2.2554 2.7641
C10 2.6105 3.2992 2.7961 3.2989 1.3574 2.2007 2.2567 1.4143 2.2554 1.0756
H11 3.0524 3.7904 2.8341 3.7899 2.1902 3.2449 3.2919 2.2481 2.7641 1.0756
Maximum atom distance is 5.2426Å 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 116.837 C1 C5 C10 133.844
C5 O6 N7 109.789 C5 C10 C8 103.431
O6 C5 C10 109.319 O6 N7 C8 105.226
N7 C8 C10 112.235
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.692 H2 C1 H4 107.715
H2 C1 C5 110.729 H3 C1 H4 108.691
H3 C1 C5 110.208 H4 C1 C5 110.730
C5 C10 H11 127.996 N7 C8 H9 118.782
C8 C10 H11 128.573 H9 C8 C10 128.982

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