return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C4H5NO (Isoxazole, 5-methyl-) 1A C1

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

MP2/LANL2DZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1670 0.0142 0.0000   -2.1647 -0.1003 0.0000
H2 -2.5201 -0.5255 0.8949   -2.5390 0.4250 0.8949
H3 -2.6088 1.0241 -0.0016   -2.5660 -1.1270 -0.0015
H4 -2.5198 -0.5283 -0.8933   -2.5388 0.4277 -0.8933
C5 -0.6593 0.1270 -0.0000   -0.6537 -0.1531 0.0000
O6 0.0605 -1.1041 -0.0001   0.0166 1.1057 -0.0001
N7 1.5100 -0.8075 0.0001   1.4768 0.8669 0.0001
C8 1.5709 0.5590 -0.0000   1.5919 -0.4961 -0.0000
H9 2.5514 1.0279 0.0000   2.5902 -0.9257 0.0000
C10 0.2573 1.1749 -0.0000   0.3038 -1.1638 0.0000
H11 0.0307 2.2366 -0.0001   0.1196 -2.2336 -0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 O6 N7 C8 H9 C10 H11
C1 1.1031 1.1023 1.1031 1.5119 2.4925 3.7677 3.7774 4.8260 2.6879 3.1255
H2 1.1031 1.7925 1.7882 2.1654 2.7920 4.1379 4.3259 5.3790 3.3773 3.8648
H3 1.1023 1.7925 1.7925 2.1460 3.4139 4.5077 4.2055 5.1602 2.8701 2.9047
H4 1.1031 1.7882 1.7925 2.1654 2.7906 4.1371 4.3260 5.3793 3.3781 3.8662
C5 1.5119 2.1654 2.1460 2.1654 1.4261 2.3621 2.2716 3.3347 1.3922 2.2196
O6 2.4925 2.7920 3.4139 2.7906 1.4261 1.4795 2.2466 3.2787 2.2876 3.3409
N7 3.7677 4.1379 4.5077 4.1371 2.3621 1.4795 1.3678 2.1102 2.3451 3.3845
C8 3.7774 4.3259 4.2055 4.3260 2.2716 2.2466 1.3678 1.0868 1.4508 2.2774
H9 4.8260 5.3790 5.1602 5.3793 3.3347 3.2787 2.1102 1.0868 2.2988 2.7954
C10 2.6879 3.3773 2.8701 3.3781 1.3922 2.2876 2.3451 1.4508 2.2988 1.0856
H11 3.1255 3.8648 2.9047 3.8662 2.2196 3.3409 3.3845 2.2774 2.7954 1.0856
Maximum atom distance is 5.3793Å between atoms H4 and H9.
picture of Isoxazole, 5-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 O6 116.035 C1 C5 C10 135.454
C5 O6 N7 108.749 C5 C10 C8 106.052
O6 C5 C10 108.510 O6 N7 C8 104.116
N7 C8 C10 112.573
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.735 H2 C1 H4 108.299
H2 C1 C5 110.837 H3 C1 H4 108.737
H3 C1 C5 109.348 H4 C1 C5 110.831
C5 C10 H11 126.776 N7 C8 H9 118.112
C8 C10 H11 127.171 H9 C8 C10 129.315

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