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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

B97D3/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.1089 0.0166 0.0001   2.1086 -0.0390 0.0000
H2 2.4677 -0.5224 -0.8834   2.4530 -0.5872 -0.8835
H3 2.5448 1.0176 -0.0003   2.5707 0.9502 -0.0005
H4 2.4676 -0.5216 0.8841   2.4530 -0.5864 0.8840
C5 0.6257 0.1077 0.0000   0.6283 0.0912 -0.0000
O6 -0.0626 -1.0603 0.0002   -0.0905 -1.0583 0.0002
N7 -1.4488 -0.7859 -0.0005   -1.4690 -0.7475 -0.0004
C8 -1.5300 0.5265 0.0003   -1.5156 0.5666 0.0004
H9 -2.5105 0.9868 0.0005   -2.4836 1.0526 0.0005
C10 -0.2550 1.1521 -0.0002   -0.2246 1.1584 -0.0002
H11 -0.0252 2.2063 -0.0003   0.0329 2.2062 -0.0004
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 O6 N7 C8 H9 C10 H11
C1 1.0953 1.0917 1.0953 1.4860 2.4239 3.6472 3.6745 4.7202 2.6226 3.0577
H2 1.0953 1.7769 1.7675 2.1378 2.7335 4.0234 4.2264 5.2764 3.3162 3.8000
H3 1.0917 1.7769 1.7769 2.1238 3.3341 4.3819 4.1042 5.0554 2.8031 2.8316
H4 1.0953 1.7675 1.7769 2.1378 2.7337 4.0238 4.2261 5.2761 3.3160 3.7998
C5 1.4860 2.1378 2.1238 2.1378 1.3558 2.2588 2.1960 3.2571 1.3662 2.1973
O6 2.4239 2.7335 3.3341 2.7337 1.3558 1.4131 2.1613 3.1911 2.2208 3.2669
N7 3.6472 4.0234 4.3819 4.0238 2.2588 1.4131 1.3149 2.0663 2.2762 3.3136
C8 3.6745 4.2264 4.1042 4.2261 2.1960 2.1613 1.3149 1.0832 1.4202 2.2553
H9 4.7202 5.2764 5.0554 5.2761 3.2571 3.1911 2.0663 1.0832 2.2615 2.7683
C10 2.6226 3.3162 2.8031 3.3160 1.3662 2.2208 2.2762 1.4202 2.2615 1.0790
H11 3.0577 3.8000 2.8316 3.7998 2.1973 3.2669 3.3136 2.2553 2.7683 1.0790
Maximum atom distance is 5.2764Å 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 117.026 C1 C5 C10 134.101
C5 O6 N7 109.802 C5 C10 C8 104.233
O6 C5 C10 108.874 O6 N7 C8 104.708
N7 C8 C10 112.383
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.643 H2 C1 H4 107.723
H2 C1 C5 110.860 H3 C1 H4 108.643
H3 C1 C5 110.034 H4 C1 C5 110.860
C5 C10 H11 127.459 N7 C8 H9 118.657
C8 C10 H11 128.308 H9 C8 C10 128.960

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