return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CNOH3 (1,2-oxaziridine) 1A C1

1910171554
InChI=1S/CH3NO/c1-2-3-1/h2H,1H2 INChIKey=SJGALSBBFTYSBA-UHFFFAOYSA-N

HF/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6996 -0.2834 0.0172   0.0172 -0.2834 0.6996
N2 -0.6842 -0.4732 -0.1592   -0.1592 -0.4732 -0.6842
O3 -0.0966 0.8330 0.0225   0.0225 0.8330 -0.0966
H4 1.1588 -0.5402 0.9581   0.9581 -0.5402 1.1588
H5 1.3141 -0.4287 -0.8536   -0.8536 -0.4287 1.3141
H6 -1.1083 -0.6827 0.7270   0.7270 -0.6827 -1.1083
Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C1 1.4078 1.3712 1.0780 1.0756 1.9828
N2 1.4078 1.4437 2.1562 2.1159 1.0046
O3 1.3712 1.4437 2.0825 2.0855 1.9538
H4 1.0780 2.1562 2.0825 1.8217 2.2832
H5 1.0756 2.1159 2.0855 1.8217 2.9036
H6 1.9828 1.0046 1.9538 2.2832 2.9036
Maximum atom distance is 2.9036Å 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 57.470 C1 O3 N2 59.950
N2 C1 O3 62.581
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H6 109.422 N2 C1 H4 119.733
N2 C1 H5 116.222 O3 C1 H4 115.970
O3 C1 H5 116.412 O3 N2 H6 104.448
H4 C1 H5 115.536

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