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 H2NCHCHNH2 (diaminoethylene) 1A C2

1910171554
InChI=1S/C2H6N2/c3-1-2-4/h1-2H,3-4H2/b2-1+ INChIKey=

B3LYP/CEP-121G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3207 0.6010 0.0554   0.5551 0.3949 0.0554
C2 -0.3207 -0.6010 0.0554   -0.5551 -0.3949 0.0554
N3 -0.3207 1.8694 -0.0894   1.8951 -0.0790 -0.0894
N4 0.3207 -1.8694 -0.0894   -1.8951 0.0790 -0.0894
H5 1.4115 0.6472 0.0667   0.4614 1.4827 0.0667
H6 -1.4115 -0.6472 0.0667   -0.4614 -1.4827 0.0667
H7 -1.3217 1.8742 -0.2432   2.0278 -1.0712 -0.2432
H8 1.3217 -1.8742 -0.2432   -2.0278 1.0712 -0.2432
H9 0.0297 2.6377 0.4702   2.6123 0.3667 0.4702
H10 -0.0297 -2.6377 0.4702   -2.6123 -0.3667 0.4702
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C1 1.3624 1.4287 2.4747 1.0919 2.1351 2.0994 2.6866 2.0988 3.2839
C2 1.3624 2.4747 1.4287 2.1351 1.0919 2.6866 2.0994 3.2839 2.0988
N3 1.4287 2.4747 3.7934 2.1257 2.7473 1.0128 4.0909 1.0130 4.5511
N4 2.4747 1.4287 3.7934 2.7473 2.1257 4.0909 1.0128 4.5511 1.0130
H5 1.0919 2.1351 2.1257 2.7473 3.1057 3.0120 2.5420 2.4565 3.6098
H6 2.1351 1.0919 2.7473 2.1257 3.1057 2.5420 3.0120 3.6098 2.4565
H7 2.0994 2.6866 1.0128 4.0909 3.0120 2.5420 4.5867 1.7082 4.7472
H8 2.6866 2.0994 4.0909 1.0128 2.5420 3.0120 4.5867 4.7472 1.7082
H9 2.0988 3.2839 1.0130 4.5511 2.4565 3.6098 1.7082 4.7472 5.2758
H10 3.2839 2.0988 4.5511 1.0130 3.6098 2.4565 4.7472 1.7082 5.2758
Maximum atom distance is 5.2758Å between atoms H9 and H10.
picture of diaminoethylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N4 124.889 C2 C1 N3 124.889
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 120.505 C1 N3 H7 117.599
C1 N3 H9 117.522 C2 C1 H5 120.505
C2 N4 H8 117.599 C2 N4 H10 117.522
N3 C1 H5 114.328 N4 C2 H6 114.328
H7 N3 H9 114.969 H8 N4 H10 114.969

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