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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

PBEPBE/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1380 0.0238 -0.0000   -2.1379 0.0287 -0.0000
H2 -2.5379 0.5397 -0.8900   -2.5504 -0.4772 -0.8900
H3 -2.5085 -1.0125 -0.0001   -2.4829 1.0738 -0.0000
H4 -2.5379 0.5396 0.8900   -2.5503 -0.4771 0.8900
C5 1.4918 0.5801 -0.0001   1.4771 -0.6166 -0.0001
O6 1.3888 -0.7698 -0.0000   1.4073 0.7355 -0.0000
N7 0.0245 -1.1189 0.0001   0.0520 1.1179 0.0002
C8 -0.6392 0.0321 -0.0000   -0.6398 -0.0164 -0.0000
C9 0.2512 1.1536 0.0001   0.2228 -1.1595 0.0000
H10 -0.0002 2.2123 0.0001   -0.0545 -2.2116 0.0001
H11 2.5074 0.9739 -0.0002   2.4828 -1.0351 -0.0002
Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 O6 N7 C8 C9 H10 H11
C1 1.1037 1.1006 1.1037 3.6721 3.6150 2.4458 1.4988 2.6428 3.0593 4.7415
H2 1.1037 1.7894 1.7800 4.1270 4.2339 3.1795 2.1574 2.9913 3.1670 5.1416
H3 1.1006 1.7894 1.7894 4.3057 3.9049 2.5353 2.1414 3.5083 4.0854 5.3949
H4 1.1037 1.7800 1.7894 4.1270 4.2339 3.1793 2.1574 2.9913 3.1670 5.1416
C5 3.6721 4.1270 4.3057 4.1270 1.3539 2.2449 2.2003 1.3667 2.2113 1.0893
O6 3.6150 4.2339 3.9049 4.2339 1.3539 1.4082 2.1809 2.2347 3.2897 2.0717
N7 2.4458 3.1795 2.5353 3.1793 2.2449 1.4082 1.3287 2.2838 3.3312 3.2472
C8 1.4988 2.1574 2.1414 2.1574 2.2003 2.1809 1.3287 1.4320 2.2719 3.2846
C9 2.6428 2.9913 3.5083 2.9913 1.3667 2.2347 2.2838 1.4320 1.0881 2.2634
H10 3.0593 3.1670 4.0854 3.1670 2.2113 3.2897 3.3312 2.2719 1.0881 2.7967
H11 4.7415 5.1416 5.3949 5.1416 1.0893 2.0717 3.2472 3.2846 2.2634 2.7967
Maximum atom distance is 5.3949Å 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 119.653 C1 C8 C9 128.766
C5 O6 N7 108.711 C5 C9 C8 103.637
O6 C5 C9 110.450 O6 N7 C8 105.621
N7 C8 C9 111.582
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H2 C1 H3 108.547 H2 C1 H4 107.488
H2 C1 C8 111.086 H3 C1 H4 108.547
H3 C1 C8 109.993 H4 C1 C8 111.085
C5 C9 H10 128.169 O6 C5 H11 115.552
C8 C9 H10 128.195 C9 C5 H11 133.998

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