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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

MP2/CEP-121G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6885 -0.3559 0.0171   -0.7390 0.2266 0.0587
N2 -0.7529 -0.4444 -0.1606   0.2190 -0.8475 -0.1544
O3 -0.0145 0.8799 0.0181   0.6240 0.6198 -0.0366
H4 1.1299 -0.6434 0.9724   -1.1941 0.3523 1.0421
H5 1.2772 -0.5629 -0.8743   -1.3608 0.4680 -0.8011
H6 -1.1516 -0.5874 0.7789   0.4643 -1.2055 0.7804
Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C1 1.4549 1.4218 1.0909 1.0881 2.0050
N2 1.4549 1.5267 2.2064 2.1551 1.0306
O3 1.4218 1.5267 2.1309 2.1323 2.0062
H4 1.0909 2.2064 2.1309 1.8543 2.2904
H5 1.0881 2.1551 2.1323 1.8543 2.9382
H6 2.0050 1.0306 2.0062 2.2904 2.9382
Maximum atom distance is 2.9382Å 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 56.898 C1 O3 N2 59.006
N2 C1 O3 64.096
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H6 106.284 N2 C1 H4 119.457
N2 C1 H5 115.110 O3 C1 H4 115.370
O3 C1 H5 115.690 O3 N2 H6 101.583
H4 C1 H5 116.635

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