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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

B2PLYP=FULLultrafine/aug-cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6812 -0.3527 0.0176   -0.7258 0.2418 0.0586
N2 -0.7465 -0.4389 -0.1608   0.1974 -0.8445 -0.1536
O3 -0.0128 0.8729 0.0189   0.6329 0.6005 -0.0362
H4 1.1231 -0.6452 0.9746   -1.1814 0.3769 1.0438
H5 1.2753 -0.5622 -0.8744   -1.3470 0.4995 -0.8018
H6 -1.1575 -0.5868 0.7687   0.4384 -1.2197 0.7716
Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C1 1.4413 1.4084 1.0939 1.0921 1.9999
N2 1.4413 1.5137 2.1970 2.1475 1.0270
O3 1.4084 1.5137 2.1232 2.1252 2.0008
H4 1.0939 2.1970 2.1232 1.8571 2.2906
H5 1.0921 2.1475 2.1252 1.8571 2.9358
H6 1.9999 1.0270 2.0008 2.2906 2.9358
Maximum atom distance is 2.9358Å 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 56.868 C1 O3 N2 58.976
N2 C1 O3 64.156
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H6 107.037 N2 C1 H4 119.505
N2 C1 H5 115.231 O3 C1 H4 115.527
O3 C1 H5 115.824 O3 N2 H6 102.203
H4 C1 H5 116.332

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