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)/6-31G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3179 0.5930 0.0328   0.6295 0.2376 0.0328
C2 -0.3179 -0.5930 0.0328   -0.6295 -0.2376 0.0328
N3 -0.3179 1.8593 -0.1131   1.8018 -0.5583 -0.1131
N4 0.3179 -1.8593 -0.1131   -1.8018 0.5583 -0.1131
H5 1.4038 0.6375 0.0305   0.8156 1.3084 0.0305
H6 -1.4038 -0.6375 0.0305   -0.8156 -1.3084 0.0305
H7 -1.3262 1.7650 -0.0510   1.5765 -1.5457 -0.0510
H8 1.3262 -1.7650 -0.0510   -1.5765 1.5457 -0.0510
H9 -0.0238 2.5012 0.6159   2.4766 -0.3507 0.6159
H10 0.0238 -2.5012 0.6159   -2.4766 0.3507 0.6159
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C1 1.3457 1.4244 2.4567 1.0869 2.1163 2.0208 2.5660 2.0244 3.1624
C2 1.3457 2.4567 1.4244 2.1163 1.0869 2.5660 2.0208 3.1624 2.0244
N3 1.4244 2.4567 3.7726 2.1161 2.7266 1.0147 3.9803 1.0149 4.4342
N4 2.4567 1.4244 3.7726 2.7266 2.1161 3.9803 1.0147 4.4342 1.0149
H5 1.0869 2.1163 2.1161 2.7266 3.0836 2.9549 2.4052 2.4195 3.4783
H6 2.1163 1.0869 2.7266 2.1161 3.0836 2.4052 2.9549 3.4783 2.4195
H7 2.0208 2.5660 1.0147 3.9803 2.9549 2.4052 4.4156 1.6380 4.5242
H8 2.5660 2.0208 3.9803 1.0147 2.4052 2.9549 4.4156 4.5242 1.6380
H9 2.0244 3.1624 1.0149 4.4342 2.4195 3.4783 1.6380 4.5242 5.0027
H10 3.1624 2.0244 4.4342 1.0149 3.4783 2.4195 4.5242 1.6380 5.0027
Maximum atom distance is 5.0027Å 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 124.936 C2 C1 N3 124.936
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 120.541 C1 N3 H7 110.774
C1 N3 H9 111.062 C2 C1 H5 120.541
C2 N4 H8 110.774 C2 N4 H10 111.062
N3 C1 H5 114.162 N4 C2 H6 114.162
H7 N3 H9 107.625 H8 N4 H10 107.625

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