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=

B3PW91/6-31G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3116 0.5933 0.0367   0.5487 0.3848 0.0367
C2 -0.3116 -0.5933 0.0367   -0.5487 -0.3848 0.0367
N3 -0.3116 1.8497 -0.1107   1.8743 -0.0729 -0.1107
N4 0.3116 -1.8497 -0.1107   -1.8743 0.0729 -0.1107
H5 1.4008 0.6384 0.0385   0.4544 1.4708 0.0385
H6 -1.4008 -0.6384 0.0385   -0.4544 -1.4708 0.0385
H7 -1.3221 1.7837 -0.0637   1.9379 -1.0836 -0.0637
H8 1.3221 -1.7837 -0.0637   -1.9379 1.0836 -0.0637
H9 0.0047 2.5219 0.5800   2.5007 0.3266 0.5800
H10 -0.0047 -2.5219 0.5800   -2.5007 -0.3266 0.5800
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C1 1.3404 1.4101 2.4474 1.0901 2.1094 2.0238 2.5848 2.0270 3.1780
C2 1.3404 2.4474 1.4101 2.1094 1.0901 2.5848 2.0238 3.1780 2.0270
N3 1.4101 2.4474 3.7514 2.1028 2.7201 1.0137 3.9840 1.0144 4.4364
N4 2.4474 1.4101 3.7514 2.7201 2.1028 3.9840 1.0137 4.4364 1.0144
H5 1.0901 2.1094 2.1028 2.7201 3.0788 2.9557 2.4255 2.4062 3.5008
H6 2.1094 1.0901 2.7201 2.1028 3.0788 2.4255 2.9557 3.5008 2.4062
H7 2.0238 2.5848 1.0137 3.9840 2.9557 2.4255 4.4404 1.6491 4.5484
H8 2.5848 2.0238 3.9840 1.0137 2.4255 2.9557 4.4404 4.5484 1.6491
H9 2.0270 3.1780 1.0144 4.4364 2.4062 3.5008 1.6491 4.5484 5.0438
H10 3.1780 2.0270 4.4364 1.0144 3.5008 2.4062 4.5484 1.6491 5.0438
Maximum atom distance is 5.0438Å 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 125.681 C2 C1 N3 125.681
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 120.077 C1 N3 H7 112.191
C1 N3 H9 112.421 C2 C1 H5 120.077
C2 N4 H8 112.191 C2 N4 H10 112.421
N3 C1 H5 113.885 N4 C2 H6 113.885
H7 N3 H9 108.803 H8 N4 H10 108.803

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