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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

LSDA/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.0891 0.0175 0.0000   2.0877 -0.0784 0.0000
H2 2.4533 -0.5275 -0.8925   2.4676 0.4558 -0.8925
H3 2.5313 1.0285 -0.0005   2.5003 -1.1018 -0.0006
H4 2.4533 -0.5266 0.8932   2.4676 0.4548 0.8932
C5 0.6225 0.1115 -0.0000   0.6190 -0.1296 -0.0000
O6 -0.0617 -1.0455 0.0000   -0.0312 1.0469 0.0000
N7 -1.4154 -0.7948 -0.0000   -1.3916 0.8357 0.0000
C8 -1.5255 0.5144 -0.0000   -1.5398 -0.4698 0.0000
H9 -2.5283 0.9578 -0.0000   -2.5551 -0.8837 -0.0000
C10 -0.2644 1.1523 -0.0001   -0.2978 -1.1441 -0.0001
H11 -0.0388 2.2214 -0.0001   -0.1035 -2.2193 -0.0002
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 O6 N7 C8 H9 C10 H11
C1 1.1074 1.1035 1.1074 1.4696 2.3992 3.5974 3.6486 4.7121 2.6128 3.0635
H2 1.1074 1.7953 1.7857 2.1346 2.7185 3.9792 4.2086 5.2743 3.3172 3.8162
H3 1.1035 1.7953 1.7953 2.1177 3.3205 4.3475 4.0892 5.0601 2.7985 2.8335
H4 1.1074 1.7857 1.7953 2.1347 2.7189 3.9795 4.2086 5.2742 3.3169 3.8157
C5 1.4696 2.1346 2.1177 2.1347 1.3442 2.2303 2.1854 3.2624 1.3674 2.2111
O6 2.3992 2.7185 3.3205 2.7189 1.3442 1.3767 2.1392 3.1776 2.2071 3.2670
N7 3.5974 3.9792 4.3475 3.9795 2.2303 1.3767 1.3139 2.0761 2.2618 3.3155
C8 3.6486 4.2086 4.0892 4.2086 2.1854 2.1392 1.3139 1.0964 1.4132 2.2636
H9 4.7121 5.2743 5.0601 5.2742 3.2624 3.1776 2.0761 1.0964 2.2722 2.7918
C10 2.6128 3.3172 2.7985 3.3169 1.3674 2.2071 2.2618 1.4132 2.2722 1.0927
H11 3.0635 3.8162 2.8335 3.8157 2.2111 3.2670 3.3155 2.2636 2.7918 1.0927
Maximum atom distance is 5.2743Å 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 116.929 C1 C5 C10 134.105
C5 O6 N7 110.105 C5 C10 C8 103.608
O6 C5 C10 108.966 O6 N7 C8 105.299
N7 C8 C10 112.022
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.584 H2 C1 H4 107.466
H2 C1 C5 111.079 H3 C1 H4 108.583
H3 C1 C5 109.957 H4 C1 C5 111.080
C5 C10 H11 127.649 N7 C8 H9 118.657
C8 C10 H11 128.743 H9 C8 C10 129.321

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