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=

mPW1PW91/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3112 0.5921 0.0367   0.6274 0.2321 0.0367
C2 -0.3112 -0.5921 0.0367   -0.6274 -0.2321 0.0367
N3 -0.3112 1.8478 -0.1111   1.7921 -0.5474 -0.1111
N4 0.3112 -1.8478 -0.1111   -1.7921 0.5474 -0.1111
H5 1.3991 0.6392 0.0369   0.8146 1.3048 0.0369
H6 -1.3991 -0.6392 0.0369   -0.8146 -1.3048 0.0369
H7 -1.3214 1.7789 -0.0664   1.5932 -1.5403 -0.0664
H8 1.3214 -1.7789 -0.0664   -1.5932 1.5403 -0.0664
H9 -0.0014 2.5153 0.5868   2.4940 -0.3265 0.5868
H10 0.0014 -2.5153 0.5868   -2.4940 0.3265 0.5868
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C1 1.3379 1.4093 2.4444 1.0889 2.1074 2.0210 2.5793 2.0246 3.1709
C2 1.3379 2.4444 1.4093 2.1074 1.0889 2.5793 2.0210 3.1709 2.0246
N3 1.4093 2.4444 3.7477 2.0995 2.7185 1.0136 3.9775 1.0142 4.4296
N4 2.4444 1.4093 3.7477 2.7185 2.0995 3.9775 1.0136 4.4296 1.0142
H5 1.0889 2.1074 2.0995 2.7185 3.0764 2.9514 2.4215 2.4049 3.4938
H6 2.1074 1.0889 2.7185 2.0995 3.0764 2.4215 2.9514 3.4938 2.4049
H7 2.0210 2.5793 1.0136 3.9775 2.9514 2.4215 4.4320 1.6466 4.5405
H8 2.5793 2.0210 3.9775 1.0136 2.4215 2.9514 4.4320 4.5405 1.6466
H9 2.0246 3.1709 1.0142 4.4296 2.4049 3.4938 1.6466 4.5405 5.0306
H10 3.1709 2.0246 4.4296 1.0142 3.4938 2.4049 4.5405 1.6466 5.0306
Maximum atom distance is 5.0306Å 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 125.680 C2 C1 N3 125.680
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 120.200 C1 N3 H7 112.022
C1 N3 H9 112.292 C2 C1 H5 120.200
C2 N4 H8 112.022 C2 N4 H10 112.292
N3 C1 H5 113.752 N4 C2 H6 113.752
H7 N3 H9 108.594 H8 N4 H10 108.594

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