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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

B3PW91/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.0953 0.0157 -0.0000   -2.0949 0.0444 -0.0000
H2 -2.4503 -0.5219 0.8815   -2.4343 0.5920 0.8815
H3 -2.5351 1.0111 -0.0008   -2.5631 -0.9380 -0.0008
H4 -2.4501 -0.5233 -0.8808   -2.4341 0.5934 -0.8808
C5 -0.6177 0.1092 -0.0000   -0.6206 -0.0914 -0.0000
O6 0.0649 -1.0466 0.0001   0.0949 1.0443 0.0001
N7 1.4252 -0.7842 -0.0001   1.4471 0.7430 -0.0001
C8 1.5230 0.5159 -0.0000   1.5076 -0.5594 -0.0000
H9 2.5053 0.9644 -0.0000   2.4766 -1.0359 0.0000
C10 0.2570 1.1479 0.0000   0.2240 -1.1548 0.0001
H11 0.0323 2.2001 0.0000   -0.0308 -2.2001 0.0000
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 O6 N7 C8 H9 C10 H11
C1 1.0919 1.0883 1.0918 1.4806 2.4072 3.6102 3.6527 4.6974 2.6106 3.0493
H2 1.0919 1.7708 1.7623 2.1293 2.7163 3.9832 4.2002 5.2483 3.3007 3.7881
H3 1.0883 1.7708 1.7709 2.1190 3.3158 4.3483 4.0883 5.0407 2.7955 2.8294
H4 1.0918 1.7623 1.7709 2.1292 2.7157 3.9827 4.2002 5.2484 3.3011 3.7888
C5 1.4806 2.1293 2.1190 2.1292 1.3423 2.2297 2.1790 3.2380 1.3580 2.1897
O6 2.4072 2.7163 3.3158 2.7157 1.3423 1.3854 2.1372 3.1623 2.2029 3.2469
N7 3.6102 3.9832 4.3483 3.9827 2.2297 1.3854 1.3038 2.0553 2.2578 3.2934
C8 3.6527 4.2002 4.0883 4.2002 2.1790 2.1372 1.3038 1.0799 1.4150 2.2492
H9 4.6974 5.2483 5.0407 5.2484 3.2380 3.1623 2.0553 1.0799 2.2558 2.7646
C10 2.6106 3.3007 2.7955 3.3011 1.3580 2.2029 2.2578 1.4150 2.2558 1.0760
H11 3.0493 3.7881 2.8294 3.7888 2.1897 3.2469 3.2934 2.2492 2.7646 1.0760
Maximum atom distance is 5.2484Å 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 116.946 C1 C5 C10 133.720
C5 O6 N7 109.649 C5 C10 C8 103.571
O6 C5 C10 109.334 O6 N7 C8 105.219
N7 C8 C10 112.226
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.634 H2 C1 H4 107.614
H2 C1 C5 110.828 H3 C1 H4 108.638
H3 C1 C5 110.220 H4 C1 C5 110.823
C5 C10 H11 127.844 N7 C8 H9 118.848
C8 C10 H11 128.585 H9 C8 C10 128.926

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