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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**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6983 -0.3229 0.0161   0.7160 -0.2776 -0.0494
N2 -0.7347 -0.4609 -0.1634   -0.1715 0.8540 0.1423
O3 -0.0489 0.8678 0.0211   -0.6563 -0.5688 0.0402
H4 1.1608 -0.6159 0.9724   1.1893 -0.4417 -1.0309
H5 1.3076 -0.5226 -0.8773   1.3372 -0.5429 0.8184
H6 -1.1244 -0.6404 0.7836   -0.3718 1.2232 -0.8087
Atom - Atom Distances (Å)
  C1 N2 O3 H4 H5 H6
C1 1.4508 1.4057 1.1019 1.0997 2.0031
N2 1.4508 1.5066 2.2152 2.1644 1.0397
O3 1.4057 1.5066 2.1377 2.1402 2.0032
H4 1.1019 2.2152 2.1377 1.8579 2.2931
H5 1.0997 2.1644 2.1402 1.8579 2.9474
H6 2.0031 1.0397 2.0032 2.2931 2.9474
Maximum atom distance is 2.9474Å 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 56.723 C1 O3 N2 59.637
N2 C1 O3 63.639
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H6 105.900 N2 C1 H4 119.774
N2 C1 H5 115.433 O3 C1 H4 116.438
O3 C1 H5 116.819 O3 N2 H6 102.204
H4 C1 H5 115.106

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