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Geometry for CNOH3 (1,2-oxaziridine) 1A C1

1910171554
InChI=1S/CH3NO/c1-2-3-1/h2H,1H2 INChIKey=SJGALSBBFTYSBA-UHFFFAOYSA-N

BLYP/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6817 -0.3596 0.0166   -0.2890 0.7142 -0.0269
N2 -0.7640 -0.4294 -0.1621   0.8692 -0.1608 0.1139
O3 0.0025 0.8766 0.0196   -0.5678 -0.6667 0.0430
H4 1.1266 -0.6746 0.9717   -0.4855 1.2038 -0.9918
H5 1.2759 -0.5946 -0.8764   -0.5341 1.3131 0.8602
H6 -1.1646 -0.5802 0.7831   1.2120 -0.3428 -0.8484
Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C1 1.4584 1.4105 1.0997 1.0981 2.0112
N2 1.4584 1.5251 2.2181 2.1676 1.0376
O3 1.4105 1.5251 2.1392 2.1421 2.0167
H4 1.0997 2.2181 2.1392 1.8558 2.3009
H5 1.0981 2.1676 2.1421 1.8558 2.9513
H6 2.0112 1.0376 2.0167 2.3009 2.9513
Maximum atom distance is 2.9513Å between atoms H5 and H6.
picture of 1,2-oxaziridine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 O3 56.373 C1 O3 N2 59.423
N2 C1 O3 64.204
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H6 106.141 N2 C1 H4 119.590
N2 C1 H5 115.243 O3 C1 H4 116.366
O3 C1 H5 116.733 O3 N2 H6 102.118
H4 C1 H5 115.218

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