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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

HF/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6881 -0.3065 0.0177   -0.5339 0.5315 -0.0132
N2 -0.7028 -0.4575 -0.1586   0.8274 0.1824 0.1023
O3 -0.0646 0.8380 0.0204   -0.2389 -0.8054 0.0332
H4 1.1348 -0.5733 0.9589   -0.9099 0.8939 -0.9533
H5 1.2969 -0.4651 -0.8524   -0.9954 0.9405 0.8658
H6 -1.1238 -0.6245 0.7344   1.2282 0.1431 -0.8144
Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C1 1.4102 1.3699 1.0754 1.0737 1.9743
N2 1.4102 1.4552 2.1538 2.1167 1.0013
O3 1.3699 1.4552 2.0763 2.0769 1.9418
H4 1.0754 2.1538 2.0763 1.8217 2.2703
H5 1.0737 2.1167 2.0769 1.8217 2.8989
H6 1.9743 1.0013 1.9418 2.2703 2.8989
Maximum atom distance is 2.8989Å 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 57.095 C1 O3 N2 59.798
N2 C1 O3 63.108
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H6 108.731 N2 C1 H4 119.508
N2 C1 H5 116.241 O3 C1 H4 115.708
O3 C1 H5 115.881 O3 N2 H6 102.899
H4 C1 H5 115.919

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