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 CH2CHNH (vinylazine) 2A" CS cis

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

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4208 0.0000   0.0571 -0.4169 0.0000
C2 1.1586 -0.3761 0.0000   -1.1989 0.2153 0.0000
N3 -1.2000 -0.1418 0.0000   1.1696 0.3034 0.0000
H4 0.1473 1.5187 0.0000   0.0603 -1.5246 0.0000
H5 2.1577 0.0670 0.0000   -2.1286 -0.3593 0.0000
H6 1.0608 -1.4654 0.0000   -1.2500 1.3077 0.0000
H7 -1.9175 0.6039 0.0000   1.9817 -0.3380 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C1 1.4062 1.3253 1.1078 2.1865 2.1640 1.9262
C2 1.4062 2.3702 2.1478 1.0930 1.0937 3.2284
N3 1.3253 2.3702 2.1383 3.3642 2.6198 1.0348
H4 1.1078 2.1478 2.1383 2.4798 3.1208 2.2583
H5 2.1865 1.0930 3.3642 2.4798 1.8844 4.1104
H6 2.1640 1.0937 2.6198 3.1208 1.8844 3.6266
H7 1.9262 3.2284 1.0348 2.2583 4.1104 3.6266
Maximum atom distance is 4.1104Å 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 120.364
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 121.567 C1 C2 H6 119.391
C1 N3 H7 108.778 C2 C1 H4 116.880
N3 C1 H4 122.756 H5 C2 H6 119.042

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