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=

wB97X-D/3-21G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3131 0.5912 0.0370   0.6266 0.2344 0.0370
C2 -0.3131 -0.5912 0.0370   -0.6266 -0.2344 0.0370
N3 -0.3131 1.8490 -0.0819   1.7934 -0.5482 -0.0819
N4 0.3131 -1.8490 -0.0819   -1.7934 0.5482 -0.0819
H5 1.3993 0.6300 0.0452   0.8047 1.3067 0.0452
H6 -1.3993 -0.6300 0.0452   -0.8047 -1.3067 0.0452
H7 -1.3207 1.8535 -0.1817   1.6683 -1.5480 -0.1817
H8 1.3207 -1.8535 -0.1817   -1.6683 1.5480 -0.1817
H9 0.0565 2.5998 0.4878   2.5855 -0.2782 0.4878
H10 -0.0565 -2.5998 0.4878   -2.5855 0.2782 0.4878
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C1 1.3380 1.4100 2.4432 1.0870 2.1033 2.0761 2.6533 2.0745 3.2439
C2 1.3380 2.4432 1.4100 2.1033 1.0870 2.6533 2.0761 3.2439 2.0745
N3 1.4100 2.4432 3.7507 2.1058 2.7096 1.0126 4.0482 1.0123 4.4925
N4 2.4432 1.4100 3.7507 2.7096 2.1058 4.0482 1.0126 4.4925 1.0123
H5 1.0870 2.1033 2.1058 2.7096 3.0692 2.9911 2.4951 2.4247 3.5703
H6 2.1033 1.0870 2.7096 2.1058 3.0692 2.4951 2.9911 3.5703 2.4247
H7 2.0761 2.6533 1.0126 4.0482 2.9911 2.4951 4.5518 1.7035 4.6775
H8 2.6533 2.0761 4.0482 1.0126 2.4951 2.9911 4.5518 4.6775 1.7035
H9 2.0745 3.2439 1.0123 4.4925 2.4247 3.5703 1.7035 4.6775 5.2009
H10 3.2439 2.0745 4.4925 1.0123 3.5703 2.4247 4.6775 1.7035 5.2009
Maximum atom distance is 5.2009Å 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 125.490 C2 C1 N3 125.490
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 119.943 C1 N3 H7 117.009
C1 N3 H9 116.874 C2 C1 H5 119.943
C2 N4 H8 117.009 C2 N4 H10 116.874
N3 C1 H5 114.367 N4 C2 H6 114.367
H7 N3 H9 114.550 H8 N4 H10 114.550

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