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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

mPW1PW91/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7056 -0.2962 0.0167   0.4422 -0.6247 -0.0076
N2 -0.7029 -0.4771 -0.1624   -0.8582 -0.0343 -0.1019
O3 -0.0870 0.8514 0.0223   0.3771 0.7685 -0.0127
H4 1.1678 -0.5599 0.9725   0.7617 -1.0826 0.9331
H5 1.3183 -0.4535 -0.8737   0.8153 -1.0923 -0.9214
H6 -1.1037 -0.6805 0.7592   -1.2400 0.0156 0.8484
Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C1 1.4313 1.3948 1.0939 1.0922 1.9932
N2 1.4313 1.4759 2.1896 2.1428 1.0253
O3 1.3948 1.4759 2.1140 2.1167 1.9807
H4 1.0939 2.1896 2.1140 1.8553 2.2847
H5 1.0922 2.1428 2.1167 1.8553 2.9299
H6 1.9932 1.0253 1.9807 2.2847 2.9299
Maximum atom distance is 2.9299Å 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 57.315 C1 O3 N2 59.734
N2 C1 O3 62.951
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H6 107.299 N2 C1 H4 119.647
N2 C1 H5 115.582 O3 C1 H4 115.777
O3 C1 H5 116.139 O3 N2 H6 103.250
H4 C1 H5 116.141

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