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=

CID/6-31G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3180 0.5917 0.0419   0.6281 0.2382 0.0419
C2 -0.3180 -0.5917 0.0419   -0.6281 -0.2382 0.0419
N3 -0.3180 1.8556 -0.0832   1.7983 -0.5573 -0.0832
N4 0.3180 -1.8556 -0.0832   -1.7983 0.5573 -0.0832
H5 1.4053 0.6378 0.0510   0.8155 1.3101 0.0510
H6 -1.4053 -0.6378 0.0510   -0.8155 -1.3101 0.0510
H7 -1.3108 1.8521 -0.2508   1.6654 -1.5410 -0.2508
H8 1.3108 -1.8521 -0.2508   -1.6654 1.5410 -0.2508
H9 -0.0084 2.5898 0.5310   2.5666 -0.3459 0.5310
H10 0.0084 -2.5898 0.5310   -2.5666 0.3459 0.5310
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C1 1.3435 1.4205 2.4505 1.0882 2.1169 2.0802 2.6539 2.0829 3.2337
C2 1.3435 2.4505 1.4205 2.1169 1.0882 2.6539 2.0802 3.2337 2.0829
N3 1.4205 2.4505 3.7654 2.1145 2.7234 1.0068 4.0532 1.0061 4.4995
N4 2.4505 1.4205 3.7654 2.7234 2.1145 4.0532 1.0068 4.4995 1.0061
H5 1.0882 2.1169 2.1145 2.7234 3.0864 2.9904 2.5099 2.4575 3.5495
H6 2.1169 1.0882 2.7234 2.1145 3.0864 2.5099 2.9904 3.5495 2.4575
H7 2.0802 2.6539 1.0068 4.0532 2.9904 2.5099 4.5380 1.6887 4.6991
H8 2.6539 2.0802 4.0532 1.0068 2.5099 2.9904 4.5380 4.6991 1.6887
H9 2.0829 3.2337 1.0061 4.4995 2.4575 3.5495 1.6887 4.6991 5.1796
H10 3.2337 2.0829 4.4995 1.0061 3.5495 2.4575 4.6991 1.6887 5.1796
Maximum atom distance is 5.1796Å 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 124.870 C2 C1 N3 124.870
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 120.686 C1 N3 H7 116.943
C1 N3 H9 117.239 C2 C1 H5 120.686
C2 N4 H8 116.943 C2 N4 H10 117.239
N3 C1 H5 114.231 N4 C2 H6 114.231
H7 N3 H9 114.058 H8 N4 H10 114.058

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