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=

CCSD(T)/cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3179 0.5987 0.0291   0.6351 0.2368 0.0291
C2 -0.3179 -0.5987 0.0291   -0.6351 -0.2368 0.0291
N3 -0.3179 1.8717 -0.1176   1.8140 -0.5600 -0.1176
N4 0.3179 -1.8717 -0.1176   -1.8140 0.5600 -0.1176
H5 1.4185 0.6405 0.0273   0.8205 1.3226 0.0273
H6 -1.4185 -0.6405 0.0273   -0.8205 -1.3226 0.0273
H7 -1.3322 1.7615 -0.0208   1.5721 -1.5512 -0.0208
H8 1.3322 -1.7615 -0.0208   -1.5721 1.5512 -0.0208
H9 -0.0239 2.4945 0.6421   2.4699 -0.3500 0.6421
H10 0.0239 -2.4945 0.6421   -2.4699 0.3500 0.6421
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C1 1.3557 1.4305 2.4747 1.1015 2.1332 2.0193 2.5694 2.0216 3.1670
C2 1.3557 2.4747 1.4305 2.1332 1.1015 2.5694 2.0193 3.1670 2.0216
N3 1.4305 2.4747 3.7970 2.1335 2.7465 1.0249 3.9915 1.0254 4.4449
N4 2.4747 1.4305 3.7970 2.7465 2.1335 3.9915 1.0249 4.4449 1.0254
H5 1.1015 2.1332 2.1335 2.7465 3.1129 2.9708 2.4040 2.4281 3.4858
H6 2.1332 1.1015 2.7465 2.1335 3.1129 2.4040 2.9708 3.4858 2.4281
H7 2.0193 2.5694 1.0249 3.9915 2.9708 2.4040 4.4171 1.6396 4.5157
H8 2.5694 2.0193 3.9915 1.0249 2.4040 2.9708 4.4171 4.5157 1.6396
H9 2.0216 3.1670 1.0254 4.4449 2.4281 3.4858 1.6396 4.5157 4.9892
H10 3.1670 2.0216 4.4449 1.0254 3.4858 2.4281 4.5157 1.6396 4.9892
Maximum atom distance is 4.9892Å 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 125.281 C2 C1 N3 125.281
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 120.142 C1 N3 H7 109.540
C1 N3 H9 109.702 C2 C1 H5 120.142
C2 N4 H8 109.540 C2 N4 H10 109.702
N3 C1 H5 114.215 N4 C2 H6 114.215
H7 N3 H9 106.206 H8 N4 H10 106.206

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