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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

B3LYP/CEP-121G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.0906 0.0332 -0.0000   2.0875 -0.1176 -0.0000
H2 2.4510 -0.5052 -0.8855   2.4694 0.4059 -0.8855
H3 2.5216 1.0391 -0.0014   2.4776 -1.1400 -0.0014
H4 2.4509 -0.5027 0.8870   2.4692 0.4034 0.8871
C5 0.5900 0.1151 -0.0001   0.5849 -0.1388 -0.0001
O6 -0.0875 -1.0649 0.0002   -0.0444 1.0676 0.0002
N7 -1.4812 -0.8099 -0.0002   -1.4473 0.8690 -0.0002
C8 -1.5824 0.5054 0.0001   -1.6015 -0.4412 0.0001
H9 -2.5738 0.9495 0.0001   -2.6100 -0.8449 0.0001
C10 -0.3052 1.1564 -0.0001   -0.3516 -1.1432 -0.0001
H11 -0.0907 2.2176 0.0001   -0.1801 -2.2121 0.0001
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 O6 N7 C8 H9 C10 H11
C1 1.0973 1.0944 1.0973 1.5028 2.4392 3.6699 3.7032 4.7535 2.6460 3.0870
H2 1.0973 1.7809 1.7726 2.1523 2.7462 4.0422 4.2514 5.3056 3.3380 3.8286
H3 1.0944 1.7809 1.7809 2.1413 3.3518 4.4092 4.1385 5.0962 2.8293 2.8658
H4 1.0973 1.7726 1.7809 2.1521 2.7470 4.0427 4.2509 5.3050 3.3371 3.8271
C5 1.5028 2.1523 2.1413 2.1521 1.3607 2.2683 2.2071 3.2719 1.3732 2.2099
O6 2.4392 2.7462 3.3518 2.7470 1.3607 1.4169 2.1681 3.2000 2.2320 3.2825
N7 3.6699 4.0422 4.4092 4.0427 2.2683 1.4169 1.3192 2.0710 2.2911 3.3315
C8 3.7032 4.2514 4.1385 4.2509 2.2071 2.1681 1.3192 1.0863 1.4335 2.2708
H9 4.7535 5.3056 5.0962 5.3050 3.2719 3.2000 2.0710 1.0863 2.2779 2.7881
C10 2.6460 3.3380 2.8293 3.3371 1.3732 2.2320 2.2911 1.4335 2.2779 1.0826
H11 3.0870 3.8286 2.8658 3.8271 2.2099 3.2825 3.3315 2.2708 2.7881 1.0826
Maximum atom distance is 5.3056Å 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 116.736 C1 C5 C10 133.807
C5 O6 N7 109.488 C5 C10 C8 103.674
O6 C5 C10 109.456 O6 N7 C8 104.769
N7 C8 C10 112.612
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.699 H2 C1 H4 107.750
H2 C1 C5 110.778 H3 C1 H4 108.700
H3 C1 C5 110.074 H4 C1 C5 110.766
C5 C10 H11 127.888 N7 C8 H9 118.529
C8 C10 H11 128.438 H9 C8 C10 128.859

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