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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

B1B95/CEP-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.1621 0.0310 0.0001   2.1607 -0.0830 0.0001
H2 2.5509 0.5495 0.8904   2.5369 -0.6107 0.8904
H3 2.5429 -0.9991 0.0001   2.5662 0.9376 0.0001
H4 2.5510 0.5495 -0.8901   2.5370 -0.6107 -0.8901
C5 -1.5165 0.5975 0.0001   -1.5304 -0.5608 0.0002
O6 -1.4101 -0.7801 0.0001   -1.3909 0.8138 0.0001
N7 -0.0163 -1.1425 -0.0003   0.0112 1.1425 -0.0003
C8 0.6520 0.0267 -0.0000   0.6512 -0.0424 -0.0000
C9 -0.2533 1.1658 -0.0002   -0.2813 -1.1594 -0.0001
H10 0.0089 2.2172 -0.0002   -0.0444 -2.2168 -0.0002
H11 -2.5254 0.9946 0.0003   -2.5486 -0.9336 0.0004
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 O6 N7 C8 C9 H10 H11
C1 1.1012 1.0982 1.1011 3.7219 3.6631 2.4743 1.5101 2.6687 3.0685 4.7855
H2 1.1012 1.7862 1.7805 4.1639 4.2719 3.2010 2.1614 3.0060 3.1679 5.1729
H3 1.0982 1.7862 1.7862 4.3620 3.9590 2.5632 2.1512 3.5363 4.0945 5.4463
H4 1.1011 1.7805 1.7862 4.1640 4.2720 3.2008 2.1614 3.0060 3.1678 5.1731
C5 3.7219 4.1639 4.3620 4.1640 1.3817 2.2974 2.2423 1.3851 2.2249 1.0843
O6 3.6631 4.2719 3.9590 4.2720 1.3817 1.4402 2.2143 2.2638 3.3163 2.0961
N7 2.4743 3.2010 2.5632 3.2008 2.2974 1.4402 1.3467 2.3205 3.3598 3.2959
C8 1.5101 2.1614 2.1512 2.1614 2.2423 2.2143 1.3467 1.4550 2.2829 3.3216
C9 2.6687 3.0060 3.5363 3.0060 1.3851 2.2638 2.3205 1.4550 1.0836 2.2786
H10 3.0685 3.1679 4.0945 3.1678 2.2249 3.3163 3.3598 2.2829 1.0836 2.8139
H11 4.7855 5.1729 5.4463 5.1731 1.0843 2.0961 3.2959 3.3216 2.2786 2.8139
Maximum atom distance is 5.4463Å 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 119.913 C1 C8 C9 128.315
C5 O6 N7 108.989 C5 C9 C8 104.253
O6 C5 C9 109.809 O6 N7 C8 105.177
N7 C8 C9 111.773
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.614 H2 C1 H4 107.894
H2 C1 C8 110.761 H3 C1 H4 108.614
H3 C1 C8 110.126 H4 C1 C8 110.758
C5 C9 H10 128.230 O6 C5 H11 115.899
C8 C9 H10 127.518 C9 C5 H11 134.292

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