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=

B97D3/3-21G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3153 0.5978 0.0503   0.5526 0.3892 0.0503
C2 -0.3153 -0.5978 0.0503   -0.5526 -0.3892 0.0503
N3 -0.3153 1.8632 -0.1048   1.8882 -0.0745 -0.1048
N4 0.3153 -1.8632 -0.1048   -1.8882 0.0745 -0.1048
H5 1.4071 0.6395 0.0593   0.4543 1.4773 0.0593
H6 -1.4071 -0.6395 0.0593   -0.4543 -1.4773 0.0593
H7 -1.3365 1.8284 -0.1605   1.9843 -1.0918 -0.1605
H8 1.3365 -1.8284 -0.1605   -1.9843 1.0918 -0.1605
H9 0.0143 2.5936 0.5329   2.5705 0.3458 0.5329
H10 -0.0143 -2.5936 0.5329   -2.5705 -0.3458 0.5329
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C1 1.3518 1.4223 2.4659 1.0926 2.1208 2.0706 2.6408 2.0752 3.2445
C2 1.3518 2.4659 1.4223 2.1208 1.0926 2.6408 2.0706 3.2445 2.0752
N3 1.4223 2.4659 3.7794 2.1192 2.7354 1.0233 4.0447 1.0242 4.5122
N4 2.4659 1.4223 3.7794 2.7354 2.1192 4.0447 1.0233 4.5122 1.0242
H5 1.0926 2.1208 2.1192 2.7354 3.0912 2.9982 2.4787 2.4459 3.5634
H6 2.1208 1.0926 2.7354 2.1192 3.0912 2.4787 2.9982 3.5634 2.4459
H7 2.0706 2.6408 1.0233 4.0447 2.9982 2.4787 4.5296 1.7003 4.6672
H8 2.6408 2.0706 4.0447 1.0233 2.4787 2.9982 4.5296 4.6672 1.7003
H9 2.0752 3.2445 1.0242 4.5122 2.4459 3.5634 1.7003 4.6672 5.1873
H10 3.2445 2.0752 4.5122 1.0242 3.5634 2.4459 4.6672 1.7003 5.1873
Maximum atom distance is 5.1873Å 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 125.458 C2 C1 N3 125.458
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 119.991 C1 N3 H7 114.718
C1 N3 H9 115.078 C2 C1 H5 119.991
C2 N4 H8 114.718 C2 N4 H10 115.078
N3 C1 H5 114.206 N4 C2 H6 114.206
H7 N3 H9 112.289 H8 N4 H10 112.289

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