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 (3-Methylisoxazole) 1A C1

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

HF/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.1269 0.0413 0.0001   2.1273 -0.0034 0.0001
H2 2.4989 0.5584 0.8765   2.5101 0.5058 0.8765
H3 2.5200 -0.9647 -0.0002   2.4992 -1.0174 -0.0002
H4 2.4989 0.5588 -0.8761   2.5101 0.5062 -0.8761
C5 -1.4885 0.5816 -0.0000   -1.4760 0.6128 -0.0000
O6 -1.3799 -0.7641 0.0001   -1.3956 -0.7349 0.0001
N7 -0.0093 -1.1132 -0.0001   -0.0327 -1.1128 -0.0001
C8 0.6370 0.0112 0.0000   0.6371 -0.0022 0.0000
C9 -0.2648 1.1330 -0.0001   -0.2410 1.1383 -0.0001
H10 -0.0034 2.1652 -0.0000   0.0421 2.1648 -0.0000
H11 -2.4734 0.9845 0.0001   -2.4521 1.0362 0.0001
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 O6 N7 C8 C9 H10 H11
C1 1.0835 1.0800 1.0835 3.6556 3.5980 2.4282 1.4901 2.6291 3.0082 4.6959
H2 1.0835 1.7575 1.7526 4.0827 4.1907 3.1391 2.1294 2.9558 3.1002 5.0668
H3 1.0800 1.7575 1.7575 4.2964 3.9050 2.5336 2.1208 3.4865 4.0204 5.3603
H4 1.0835 1.7526 1.7575 4.0826 4.1908 3.1391 2.1293 2.9556 3.0999 5.0668
C5 3.6556 4.0827 4.2964 4.0826 1.3501 2.2496 2.2008 1.3422 2.1710 1.0640
O6 3.5980 4.1907 3.9050 4.1908 1.3501 1.4144 2.1608 2.2005 3.2366 2.0623
N7 2.4282 3.1391 2.5336 3.1391 2.2496 1.4144 1.2969 2.2607 3.2784 3.2360
C8 1.4901 2.1294 2.1208 2.1293 2.2008 2.1608 1.2969 1.4394 2.2472 3.2591
C9 2.6291 2.9558 3.4865 2.9556 1.3422 2.2005 2.2607 1.4394 1.0648 2.2135
H10 3.0082 3.1002 4.0204 3.0999 2.1710 3.2366 3.2784 2.2472 1.0648 2.7377
H11 4.6959 5.0668 5.3603 5.0668 1.0640 2.0623 3.2360 3.2591 2.2135 2.7377
Maximum atom distance is 5.3603Å between atoms H3 and H11.
picture of 3-Methylisoxazole
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C8 N7 121.048 C1 C8 C9 127.641
C5 O6 N7 108.908 C5 C9 C8 104.543
O6 C5 C9 109.637 O6 N7 C8 105.599
N7 C8 C9 111.311
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.648 H2 C1 H4 107.950
H2 C1 C8 110.668 H3 C1 H4 108.648
H3 C1 C8 110.189 H4 C1 C8 110.666
C5 C9 H10 128.466 O6 C5 H11 116.862
C8 C9 H10 126.990 C9 C5 H11 133.501

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