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 0.5934 0.0383   0.5487 0.3849 0.0383
C2 -0.3116 -0.5934 0.0383   -0.5487 -0.3849 0.0383
N3 -0.3116 1.8510 -0.1125   1.8756 -0.0725 -0.1125
N4 0.3116 -1.8510 -0.1125   -1.8756 0.0725 -0.1125
H5 1.4011 0.6413 0.0384   0.4571 1.4715 0.0384
H6 -1.4011 -0.6413 0.0384   -0.4571 -1.4715 0.0384
H7 -1.3237 1.7825 -0.0655   1.9370 -1.0851 -0.0655
H8 1.3237 -1.7825 -0.0655   -1.9370 1.0851 -0.0655
H9 -0.0002 2.5214 0.5847   2.5008 0.3220 0.5847
H10 0.0002 -2.5214 0.5847   -2.5008 -0.3220 0.5847
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C1 1.3405 1.4116 2.4490 1.0906 2.1114 2.0246 2.5846 2.0281 3.1777
C2 1.3405 2.4490 1.4116 2.1114 1.0906 2.5846 2.0246 3.1777 2.0281
N3 1.4116 2.4490 3.7540 2.1022 2.7242 1.0155 3.9848 1.0162 4.4386
N4 2.4490 1.4116 3.7540 2.7242 2.1022 3.9848 1.0155 4.4386 1.0162
H5 1.0906 2.1114 2.1022 2.7242 3.0818 2.9559 2.4273 2.4076 3.5020
H6 2.1114 1.0906 2.7242 2.1022 3.0818 2.4273 2.9559 3.5020 2.4076
H7 2.0246 2.5846 1.0155 3.9848 2.9559 2.4273 4.4405 1.6494 4.5497
H8 2.5846 2.0246 3.9848 1.0155 2.4273 2.9559 4.4405 4.5497 1.6494
H9 2.0281 3.1777 1.0162 4.4386 2.4076 3.5020 1.6494 4.5497 5.0429
H10 3.1777 2.0281 4.4386 1.0162 3.5020 2.4076 4.5497 1.6494 5.0429
Maximum atom distance is 5.0429Å 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 125.699 C2 C1 N3 125.699
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 120.223 C1 N3 H7 112.027
C1 N3 H9 112.287 C2 C1 H5 120.223
C2 N4 H8 112.027 C2 N4 H10 112.287
N3 C1 H5 113.698 N4 C2 H6 113.698
H7 N3 H9 108.552 H8 N4 H10 108.552

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