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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

PBEPBEultrafine/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6984 -0.3230 0.0162   -0.3732 0.6726 -0.0233
N2 -0.7341 -0.4607 -0.1636   0.8729 -0.0567 0.1131
O3 -0.0491 0.8675 0.0211   -0.4730 -0.7281 0.0401
H4 1.1608 -0.6146 0.9736   -0.6323 1.1388 -0.9881
H5 1.3075 -0.5218 -0.8778   -0.6921 1.2329 0.8680
H6 -1.1271 -0.6410 0.7831   1.2379 -0.1862 -0.8528
Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C1 1.4503 1.4057 1.1025 1.1000 2.0054
N2 1.4503 1.5058 2.2153 2.1638 1.0407
O3 1.4057 1.5058 2.1373 2.1398 2.0045
H4 1.1025 2.2153 2.1373 1.8595 2.2960
H5 1.1000 2.1638 2.1398 1.8595 2.9496
H6 2.0054 1.0407 2.0045 2.2960 2.9496
Maximum atom distance is 2.9496Å 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 56.750 C1 O3 N2 59.632
N2 C1 O3 63.618
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H6 106.063 N2 C1 H4 119.790
N2 C1 H5 115.408 O3 C1 H4 116.367
O3 C1 H5 116.770 O3 N2 H6 102.300
H4 C1 H5 115.193

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