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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

PBEPBE/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6998 -0.3175 0.0158   0.4016 -0.6553 -0.0087
N2 -0.7303 -0.4618 -0.1637   -0.8730 0.0265 -0.1027
O3 -0.0550 0.8637 0.0221   0.4392 0.7459 -0.0131
H4 1.1605 -0.6089 0.9724   0.6864 -1.1495 0.9331
H5 1.3091 -0.5111 -0.8787   0.7336 -1.1626 -0.9259
H6 -1.1165 -0.6523 0.7804   -1.2322 0.0909 0.8687
Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C1 1.4485 1.4018 1.1011 1.0995 1.9989
N2 1.4485 1.4991 2.2108 2.1617 1.0377
O3 1.4018 1.4991 2.1329 2.1360 2.0000
H4 1.1011 2.2108 2.1329 1.8597 2.2855
H5 1.0995 2.1617 2.1360 1.8597 2.9421
H6 1.9989 1.0377 2.0000 2.2855 2.9421
Maximum atom distance is 2.9421Å 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 56.760 C1 O3 N2 59.799
N2 C1 O3 63.441
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H6 105.845 N2 C1 H4 119.627
N2 C1 H5 115.391 O3 C1 H4 116.385
O3 C1 H5 116.779 O3 N2 H6 102.548
H4 C1 H5 115.361

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