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 C2H8N2 (Ethylenediamine) 1Ag C2H

1910171554
InChI=1S/C2H8N2/c3-1-2-4/h1-4H2 INChIKey=PIICEJLVQHRZGT-UHFFFAOYSA-N

BLYP/6-31G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3997 0.6662 0.0000   0.7249 0.2796 0.0000
C2 -0.3997 -0.6662 0.0000   -0.7249 -0.2796 0.0000
N3 -0.3997 1.9124 0.0000   1.8155 -0.7217 0.0000
N4 0.3997 -1.9124 0.0000   -1.8155 0.7217 0.0000
H5 1.0259 -1.9053 0.8157   -1.7012 1.3373 0.8157
H6 1.0259 -1.9053 -0.8157   -1.7012 1.3373 -0.8157
H7 -1.0259 1.9053 0.8157   1.7012 -1.3373 0.8157
H8 -1.0259 1.9053 -0.8157   1.7012 -1.3373 -0.8157
H9 -1.0630 -0.6894 -0.8847   -0.8615 -0.9290 -0.8847
H10 -1.0630 -0.6894 0.8847   -0.8615 -0.9290 0.8847
H11 1.0630 0.6894 -0.8847   0.8615 0.9290 -0.8847
H12 1.0630 0.6894 0.8847   0.8615 0.9290 0.8847
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5538 1.4806 2.5786 2.7695 2.7695 2.0574 2.0574 2.1817 2.1817 1.1059 1.1059
C2 1.5538 2.5786 1.4806 2.0574 2.0574 2.7695 2.7695 1.1059 1.1059 2.1817 2.1817
N3 1.4806 2.5786 3.9074 4.1560 4.1560 1.0283 1.0283 2.8270 2.8270 2.1018 2.1018
N4 2.5786 1.4806 3.9074 1.0283 1.0283 4.1560 4.1560 2.1018 2.1018 2.8270 2.8270
H5 2.7695 2.0574 4.1560 1.0283 1.6314 4.3279 4.6252 2.9551 2.4179 3.1025 2.5960
H6 2.7695 2.0574 4.1560 1.0283 1.6314 4.6252 4.3279 2.4179 2.9551 2.5960 3.1025
H7 2.0574 2.7695 1.0283 4.1560 4.3279 4.6252 1.6314 3.1025 2.5960 2.9551 2.4179
H8 2.0574 2.7695 1.0283 4.1560 4.6252 4.3279 1.6314 2.5960 3.1025 2.4179 2.9551
H9 2.1817 1.1059 2.8270 2.1018 2.9551 2.4179 3.1025 2.5960 1.7693 2.5340 3.0905
H10 2.1817 1.1059 2.8270 2.1018 2.4179 2.9551 2.5960 3.1025 1.7693 3.0905 2.5340
H11 1.1059 2.1817 2.1018 2.8270 3.1025 2.5960 2.9551 2.4179 2.5340 3.0905 1.7693
H12 1.1059 2.1817 2.1018 2.8270 2.5960 3.1025 2.4179 2.9551 3.0905 2.5340 1.7693
Maximum atom distance is 4.6252Å between atoms H5 and H8.
picture of Ethylenediamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N4 116.358 C2 C1 N3 116.358
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 109.061 C1 C2 H10 109.061
C1 N3 H7 108.844 C1 N3 H8 108.844
C2 C1 H11 109.061 C2 C1 H12 109.061
C2 N4 H5 108.844 C2 N4 H6 108.844
N3 C1 H11 107.826 N3 C1 H12 107.826
N4 C2 H9 107.826 N4 C2 H10 107.826
H5 N4 H6 104.974 H7 N3 H8 104.974
H9 C2 H10 106.246 H11 C1 H12 106.246

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