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Geometry for H2NCHCHNH2 (diaminoethylene) 1A C2

1910171554
InChI=1S/C2H6N2/c3-1-2-4/h1-2H,3-4H2/b2-1+ INChIKey=

B2PLYP=FULLultrafine/aug-cc-pVTZ


Point group is C2
Atom Internal
x (Å) y (Å) z (Å)
C1 0.3128 0.5889 0.0356
C2 -0.3128 -0.5889 0.0356
N3 -0.3128 1.8464 -0.1070
N4 0.3128 -1.8464 -0.1070
H5 1.3945 0.6311 0.0377
H6 -1.3945 -0.6311 0.0377
H7 -1.3200 1.7905 -0.0658
H8 1.3200 -1.7905 -0.0658
H9 0.0127 2.5265 0.5640
H10 -0.0127 -2.5265 0.5640
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C1 1.3336 1.4118 2.4394 1.0825 2.0984 2.0299 2.5857 2.0307 3.1766
C2 1.3336 2.4394 1.4118 2.0984 1.0825 2.5857 2.0299 3.1766 2.0307
N3 1.4118 2.4394 3.7454 2.1007 2.7072 1.0096 3.9868 1.0093 4.4342
N4 2.4394 1.4118 3.7454 2.7072 2.1007 3.9868 1.0096 4.4342 1.0093
H5 1.0825 2.0984 2.1007 2.7072 3.0614 2.9536 2.4249 2.4039 3.4968
H6 2.0984 1.0825 2.7072 2.1007 3.0614 2.4249 2.9536 3.4968 2.4039
H7 2.0299 2.5857 1.0096 3.9868 2.9536 2.4249 4.4490 1.6476 4.5543
H8 2.5857 2.0299 3.9868 1.0096 2.4249 2.9536 4.4490 4.5543 1.6476
H9 2.0307 3.1766 1.0093 4.4342 2.4039 3.4968 1.6476 4.5543 5.0530
H10 3.1766 2.0307 4.4342 1.0093 3.4968 2.4039 4.5543 1.6476 5.0530
Maximum atom distance is 5.0530Å 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 125.359 C2 C1 N3 125.359
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 120.215 C1 N3 H7 112.874
C1 N3 H9 112.961 C2 C1 H5 120.215
C2 N4 H8 112.874 C2 N4 H10 112.961
N3 C1 H5 114.097 N4 C2 H6 114.097
H7 N3 H9 109.385 H8 N4 H10 109.385

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