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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

HF/CEP-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.0821 0.0292 0.0001   2.0816 0.0537 0.0001
H2 2.4273 -0.5075 -0.8833   2.4052 0.6037 -0.8833
H3 2.5072 1.0302 -0.0000   2.5462 -0.9296 -0.0000
H4 2.4273 -0.5073 0.8835   2.4051 0.6036 0.8835
C5 0.5765 0.1120 0.0000   0.5805 -0.0890 0.0000
O6 -0.0921 -1.0399 -0.0001   -0.1335 1.0354 -0.0001
N7 -1.4462 -0.8033 0.0001   -1.4771 0.7451 0.0001
C8 -1.5813 0.4832 0.0001   -1.5608 -0.5458 0.0001
H9 -2.5723 0.9050 0.0000   -2.5342 -1.0067 0.0000
C10 -0.3049 1.1568 -0.0001   -0.2586 -1.1680 -0.0001
H11 -0.0949 2.2102 0.0000   -0.0068 -2.2122 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 O6 N7 C8 H9 C10 H11
C1 1.0897 1.0875 1.0897 1.5078 2.4228 3.6252 3.6914 4.7360 2.6399 3.0815
H2 1.0897 1.7751 1.7668 2.1423 2.7223 3.9840 4.2227 5.2699 3.3188 3.8115
H3 1.0875 1.7751 1.7751 2.1379 3.3229 4.3579 4.1249 5.0810 2.8149 2.8571
H4 1.0897 1.7668 1.7751 2.1423 2.7225 3.9840 4.2226 5.2698 3.3189 3.8114
C5 1.5078 2.1423 2.1379 2.1423 1.3319 2.2202 2.1895 3.2471 1.3669 2.2030
O6 2.4228 2.7223 3.3229 2.7225 1.3319 1.3746 2.1302 3.1518 2.2070 3.2501
N7 3.6252 3.9840 4.3579 3.9840 2.2202 1.3746 1.2936 2.0461 2.2682 3.3026
C8 3.6914 4.2227 4.1249 4.2226 2.1895 2.1302 1.2936 1.0770 1.4433 2.2786
H9 4.7360 5.2699 5.0810 5.2698 3.2471 3.1518 2.0461 1.0770 2.2814 2.8002
C10 2.6399 3.3188 2.8149 3.3189 1.3669 2.2070 2.2682 1.4433 2.2814 1.0741
H11 3.0815 3.8115 2.8571 3.8114 2.2030 3.2501 3.3026 2.2786 2.8002 1.0741
Maximum atom distance is 5.2699Å 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 116.983 C1 C5 C10 133.300
C5 O6 N7 110.219 C5 C10 C8 102.331
O6 C5 C10 109.717 O6 N7 C8 105.907
N7 C8 C10 111.827
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 109.233 H2 C1 H4 108.317
H2 C1 C5 110.083 H3 C1 H4 109.232
H3 C1 C5 109.862 H4 C1 C5 110.083
C5 C10 H11 128.575 N7 C8 H9 119.050
C8 C10 H11 129.094 H9 C8 C10 129.123

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