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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

PBEPBE/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.1101 0.0159 0.0000   2.1098 -0.0401 0.0000
H2 2.4681 -0.5252 -0.8870   2.4534 -0.5904 -0.8871
H3 2.5523 1.0186 -0.0004   2.5784 0.9506 -0.0004
H4 2.4682 -0.5244 0.8876   2.4534 -0.5896 0.8875
C5 0.6265 0.1125 -0.0000   0.6293 0.0958 -0.0000
O6 -0.0632 -1.0559 0.0000   -0.0912 -1.0539 0.0000
N7 -1.4407 -0.7923 -0.0001   -1.4612 -0.7538 -0.0000
C8 -1.5326 0.5231 0.0001   -1.5182 0.5635 0.0001
H9 -2.5212 0.9758 0.0001   -2.4945 1.0423 0.0001
C10 -0.2609 1.1542 -0.0001   -0.2302 1.1607 -0.0000
H11 -0.0361 2.2143 -0.0001   0.0226 2.2145 -0.0001
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 O6 N7 C8 H9 C10 H11
C1 1.0990 1.0959 1.0990 1.4868 2.4233 3.6416 3.6779 4.7298 2.6302 3.0724
H2 1.0990 1.7822 1.7746 2.1413 2.7343 4.0171 4.2298 5.2852 3.3249 3.8161
H3 1.0959 1.7822 1.7822 2.1283 3.3383 4.3844 4.1148 5.0737 2.8165 2.8513
H4 1.0990 1.7746 1.7822 2.1413 2.7346 4.0173 4.2297 5.2851 3.3247 3.8158
C5 1.4868 2.1413 2.1283 2.1413 1.3568 2.2565 2.1978 3.2640 1.3685 2.2038
O6 2.4233 2.7343 3.3383 2.7346 1.3568 1.4025 2.1569 3.1890 2.2190 3.2704
N7 3.6416 4.0171 4.3844 4.0173 2.2565 1.4025 1.3186 2.0721 2.2761 3.3185
C8 3.6779 4.2298 4.1148 4.2297 2.1978 2.1569 1.3186 1.0874 1.4197 2.2582
H9 4.7298 5.2852 5.0737 5.2851 3.2640 3.1890 2.0721 1.0874 2.2674 2.7766
C10 2.6302 3.3249 2.8165 3.3247 1.3685 2.2190 2.2761 1.4197 2.2674 1.0837
H11 3.0724 3.8161 2.8513 3.8158 2.2038 3.2704 3.3185 2.2582 2.7766 1.0837
Maximum atom distance is 5.2852Å 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 116.828 C1 C5 C10 134.153
C5 O6 N7 109.719 C5 C10 C8 104.031
O6 C5 C10 109.020 O6 N7 C8 104.831
N7 C8 C10 112.400
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.585 H2 C1 H4 107.682
H2 C1 C5 110.918 H3 C1 H4 108.584
H3 C1 C5 110.068 H4 C1 C5 110.919
C5 C10 H11 127.602 N7 C8 H9 118.597
C8 C10 H11 128.367 H9 C8 C10 129.003

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