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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/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7782 -0.2383 0.0121   -0.4891 0.6506 -0.0111
N2 -0.6971 -0.5485 -0.1735   0.8953 0.0388 0.1174
O3 -0.1830 0.8647 0.0283   -0.3616 -0.8064 0.0298
H4 1.2727 -0.4926 0.9693   -0.7975 1.1047 -0.9724
H5 1.4130 -0.3464 -0.8866   -0.8830 1.1521 0.8919
H6 -1.0113 -0.8096 0.8332   1.2407 0.0193 -0.9125
Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C1 1.5189 1.4631 1.1070 1.1055 2.0501
N2 1.5189 1.5172 2.2780 2.2364 1.0865
O3 1.4631 1.5172 2.2015 2.2025 2.0340
H4 1.1070 2.2780 2.2015 1.8669 2.3100
H5 1.1055 2.2364 2.2025 1.8669 3.0082
H6 2.0501 1.0865 2.0340 2.3100 3.0082
Maximum atom distance is 3.0082Å 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 57.620 C1 O3 N2 61.248
N2 C1 O3 61.132
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H6 102.520 N2 C1 H4 119.515
N2 C1 H5 115.999 O3 C1 H4 117.196
O3 C1 H5 117.385 O3 N2 H6 101.456
H4 C1 H5 115.083

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