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Geometry for C2H8N2 (Ethylenediamine) 1Ag C2H

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

mPW1PW91/aug-cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3964 0.6553 0.0000   0.7123 0.2815 0.0000
C2 -0.3964 -0.6553 0.0000   -0.7123 -0.2815 0.0000
N3 -0.3964 1.8770 0.0000   1.7846 -0.7041 0.0000
N4 0.3964 -1.8770 0.0000   -1.7846 0.7041 0.0000
H5 1.0035 -1.9108 0.8137   -1.7166 1.3083 0.8137
H6 1.0035 -1.9108 -0.8137   -1.7166 1.3083 -0.8137
H7 -1.0035 1.9108 0.8137   1.7166 -1.3083 0.8137
H8 -1.0035 1.9108 -0.8137   1.7166 -1.3083 -0.8137
H9 -1.0576 -0.6775 -0.8798   -0.8444 -0.9297 -0.8798
H10 -1.0576 -0.6775 0.8798   -0.8444 -0.9297 0.8798
H11 1.0576 0.6775 -0.8798   0.8444 0.9297 -0.8798
H12 1.0576 0.6775 0.8798   0.8444 0.9297 0.8798
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5318 1.4564 2.5324 2.7597 2.7597 2.0489 2.0489 2.1597 2.1597 1.1007 1.1007
C2 1.5318 2.5324 1.4564 2.0489 2.0489 2.7597 2.7597 1.1007 1.1007 2.1597 2.1597
N3 1.4564 2.5324 3.8369 4.1194 4.1194 1.0158 1.0158 2.7815 2.7815 2.0801 2.0801
N4 2.5324 1.4564 3.8369 1.0158 1.0158 4.1194 4.1194 2.0801 2.0801 2.7815 2.7815
H5 2.7597 2.0489 4.1194 1.0158 1.6273 4.3167 4.6132 2.9389 2.4029 3.0935 2.5897
H6 2.7597 2.0489 4.1194 1.0158 1.6273 4.6132 4.3167 2.4029 2.9389 2.5897 3.0935
H7 2.0489 2.7597 1.0158 4.1194 4.3167 4.6132 1.6273 3.0935 2.5897 2.9389 2.4029
H8 2.0489 2.7597 1.0158 4.1194 4.6132 4.3167 1.6273 2.5897 3.0935 2.4029 2.9389
H9 2.1597 1.1007 2.7815 2.0801 2.9389 2.4029 3.0935 2.5897 1.7595 2.5119 3.0669
H10 2.1597 1.1007 2.7815 2.0801 2.4029 2.9389 2.5897 3.0935 1.7595 3.0669 2.5119
H11 1.1007 2.1597 2.0801 2.7815 3.0935 2.5897 2.9389 2.4029 2.5119 3.0669 1.7595
H12 1.1007 2.1597 2.0801 2.7815 2.5897 3.0935 2.4029 2.9389 3.0669 2.5119 1.7595
Maximum atom distance is 4.6132Å 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 115.847 C2 C1 N3 115.847
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 109.153 C1 C2 H10 109.153
C1 N3 H7 110.690 C1 N3 H8 110.690
C2 C1 H11 109.153 C2 C1 H12 109.153
C2 N4 H5 110.690 C2 N4 H6 110.690
N3 C1 H11 108.066 N3 C1 H12 108.066
N4 C2 H9 108.066 N4 C2 H10 108.066
H5 N4 H6 106.458 H7 N3 H8 106.458
H9 C2 H10 106.118 H11 C1 H12 106.118

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