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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

wB97X-D/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.1250 0.0283 -0.0001   2.1237 -0.0792 -0.0001
H2 2.5137 0.5423 0.8847   2.4999 -0.6023 0.8847
H3 2.4971 -0.9985 -0.0000   2.5203 0.9384 -0.0000
H4 2.5136 0.5421 -0.8850   2.4999 -0.6022 -0.8849
C5 -1.4827 0.5693 -0.0001   -1.4959 -0.5336 -0.0001
O6 -1.3670 -0.7638 -0.0001   -1.3483 0.7964 -0.0002
N7 -0.0241 -1.1064 0.0002   0.0024 1.1067 0.0002
C8 0.6307 0.0299 -0.0000   0.6298 -0.0450 -0.0000
C9 -0.2586 1.1427 0.0002   -0.2859 -1.1362 0.0002
H10 -0.0141 2.1939 0.0002   -0.0667 -2.1929 0.0003
H11 -2.4916 0.9546 -0.0003   -2.5137 -0.8946 -0.0003
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 O6 N7 C8 C9 H10 H11
C1 1.0945 1.0922 1.0945 3.6481 3.5808 2.4304 1.4943 2.6312 3.0439 4.7086
H2 1.0945 1.7768 1.7696 4.0933 4.1891 3.1529 2.1426 2.9712 3.1464 5.0996
H3 1.0922 1.7768 1.7768 4.2775 3.8712 2.5235 2.1310 3.4898 4.0617 5.3574
H4 1.0945 1.7696 1.7768 4.0932 4.1890 3.1530 2.1427 2.9714 3.1466 5.0995
C5 3.6481 4.0933 4.2775 4.0932 1.3381 2.2216 2.1812 1.3518 2.1900 1.0799
O6 3.5808 4.1891 3.8712 4.1890 1.3381 1.3859 2.1496 2.2054 3.2524 2.0537
N7 2.4304 3.1529 2.5235 3.1530 2.2216 1.3859 1.3115 2.2614 3.3003 3.2150
C8 1.4943 2.1426 2.1310 2.1427 2.1812 2.1496 1.3115 1.4245 2.2580 3.2563
C9 2.6312 2.9712 3.4898 2.9714 1.3518 2.2054 2.2614 1.4245 1.0792 2.2409
H10 3.0439 3.1464 4.0617 3.1466 2.1900 3.2524 3.3003 2.2580 1.0792 2.7701
H11 4.7086 5.0996 5.3574 5.0995 1.0799 2.0537 3.2150 3.2563 2.2409 2.7701
Maximum atom distance is 5.3574Å 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 119.894 C1 C8 C9 128.687
C5 O6 N7 109.274 C5 C9 C8 103.528
O6 C5 C9 110.139 O6 N7 C8 105.641
N7 C8 C9 111.419
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.689 H2 C1 H4 107.880
H2 C1 C8 110.767 H3 C1 H4 108.690
H3 C1 C8 109.977 H4 C1 C8 110.769
C5 C9 H10 128.192 O6 C5 H11 115.864
C8 C9 H10 128.280 C9 C5 H11 133.997

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