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Geometry for CHNCH2 (2H-Azirine) 1A' CS

1910171554
InChI=1S/C2H3N/c1-2-3-1/h1H,2H2 INChIKey=NTJMGOWFGQXUDY-UHFFFAOYSA-N

MP4/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -0.8720 -0.1757 0.0000   -0.5792 -0.6752 0.0000
C2 0.0000 0.7544 0.0000   -0.4643 0.5946 0.0000
C3 0.6623 -0.5343 0.0000   0.8509 -0.0135 0.0000
H4 0.0372 1.8407 0.0000   -1.1035 1.4737 0.0000
H5 1.0466 -0.9656 0.9247   1.4192 -0.1170 0.9247
H6 1.0466 -0.9656 -0.9247   1.4192 -0.1170 -0.9247
Atom - Atom Distances (Å)
  N1 C2 C3 H4 H5 H6
N1 1.2750 1.5757 2.2119 2.2716 2.2716
C2 1.2750 1.4490 1.0869 2.2156 2.2156
C3 1.5757 1.4490 2.4559 1.0903 1.0903
H4 2.2119 1.0869 2.4559 3.1224 3.1224
H5 2.2716 2.2156 1.0903 3.1224 1.8493
H6 2.2716 2.2156 1.0903 3.1224 1.8493
Maximum atom distance is 3.1224Å between atoms H4 and H5.
picture of 2H-Azirine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 70.354 N1 C3 C2 49.646
C2 N1 C3 60.000 C2 C3 N1 49.646
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H4 138.808 N1 C3 H5 115.671
N1 C3 H6 115.671 C2 C3 H5 120.860
C2 C3 H6 120.860 C3 C2 H4 150.838
H5 C3 H6 116.014

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