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Geometry for CH2CHNH (vinylazine) 2A" CS cis

1910171554
InChI=1S/C2H4N/c1-2-3/h2-3H,1H2 INChIKey=NWMFLNMQDRCAOB-UHFFFAOYSA-N

B2PLYP/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4153 0.0000   0.0599 -0.4109 0.0000
C2 1.1499 -0.3779 0.0000   -1.1924 0.2081 0.0000
N3 -1.1875 -0.1315 0.0000   1.1561 0.3014 0.0000
H4 0.1351 1.4977 0.0000   0.0824 -1.5015 0.0000
H5 2.1337 0.0636 0.0000   -2.1022 -0.3707 0.0000
H6 1.0525 -1.4529 0.0000   -1.2511 1.2859 0.0000
H7 -1.9081 0.5880 0.0000   1.9729 -0.3066 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C1 1.3969 1.3073 1.0908 2.1625 2.1443 1.9159
C2 1.3969 2.3504 2.1326 1.0783 1.0794 3.2069
N3 1.3073 2.3504 2.0984 3.3269 2.6008 1.0182
H4 1.0908 2.1326 2.0984 2.4599 3.0900 2.2365
H5 2.1625 1.0783 3.3269 2.4599 1.8624 4.0756
H6 2.1443 1.0794 2.6008 3.0900 1.8624 3.5959
H7 1.9159 3.2069 1.0182 2.2365 4.0756 3.5959
Maximum atom distance is 4.0756Å between atoms H5 and H7.
picture of vinylazine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 N3 120.680
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 121.232 C1 C2 H6 119.424
C1 N3 H7 110.323 C2 C1 H4 117.486
N3 C1 H4 121.834 H5 C2 H6 119.343

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