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=

QCISD/cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3165 0.5962 0.0253   0.5501 0.3912 0.0253
C2 -0.3165 -0.5962 0.0253   -0.5501 -0.3912 0.0253
N3 -0.3165 1.8687 -0.1137   1.8940 -0.0716 -0.1137
N4 0.3165 -1.8687 -0.1137   -1.8940 0.0716 -0.1137
H5 1.4155 0.6385 0.0245   0.4495 1.4863 0.0245
H6 -1.4155 -0.6385 0.0245   -0.4495 -1.4863 0.0245
H7 -1.3300 1.7650 -0.0230   1.9226 -1.0899 -0.0230
H8 1.3300 -1.7650 -0.0230   -1.9226 1.0899 -0.0230
H9 -0.0201 2.4907 0.6428   2.4723 0.3030 0.6428
H10 0.0201 -2.4907 0.6428   -2.4723 -0.3030 0.6428
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C1 1.3500 1.4281 2.4688 1.0998 2.1271 2.0198 2.5699 2.0209 3.1620
C2 1.3500 2.4688 1.4281 2.1271 1.0998 2.5699 2.0198 3.1620 2.0209
N3 1.4281 2.4688 3.7907 2.1290 2.7409 1.0227 3.9904 1.0233 4.4374
N4 2.4688 1.4281 3.7907 2.7409 2.1290 3.9904 1.0227 4.4374 1.0233
H5 1.0998 2.1271 2.1290 2.7409 3.1057 2.9680 2.4055 2.4237 3.4816
H6 2.1271 1.0998 2.7409 2.1290 3.1057 2.4055 2.9680 3.4816 2.4237
H7 2.0198 2.5699 1.0227 3.9904 2.9680 2.4055 4.4200 1.6388 4.5142
H8 2.5699 2.0198 3.9904 1.0227 2.4055 2.9680 4.4200 4.5142 1.6388
H9 2.0209 3.1620 1.0233 4.4374 2.4237 3.4816 1.6388 4.5142 4.9817
H10 3.1620 2.0209 4.4374 1.0233 3.4816 2.4237 4.5142 1.6388 4.9817
Maximum atom distance is 4.9817Å 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 125.388 C2 C1 N3 125.388
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 120.171 C1 N3 H7 109.894
C1 N3 H9 109.954 C2 C1 H5 120.171
C2 N4 H8 109.894 C2 N4 H10 109.954
N3 C1 H5 114.120 N4 C2 H6 114.120
H7 N3 H9 106.446 H8 N4 H10 106.446

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