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=FULL/aug-cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3183 0.5948 0.0306   0.6310 0.2386 0.0306
C2 -0.3183 -0.5948 0.0306   -0.6310 -0.2386 0.0306
N3 -0.3183 1.8663 -0.1098   1.8094 -0.5572 -0.1098
N4 0.3183 -1.8663 -0.1098   -1.8094 0.5572 -0.1098
H5 1.4137 0.6390 0.0319   0.8166 1.3191 0.0319
H6 -1.4137 -0.6390 0.0319   -0.8166 -1.3191 0.0319
H7 -1.3328 1.7840 -0.0650   1.5965 -1.5525 -0.0650
H8 1.3328 -1.7840 -0.0650   -1.5965 1.5525 -0.0650
H9 -0.0210 2.5143 0.6179   2.4904 -0.3463 0.6179
H10 0.0210 -2.5143 0.6179   -2.4904 0.3463 0.6179
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C1 1.3493 1.4288 2.4651 1.0963 2.1265 2.0370 2.5879 2.0358 3.1781
C2 1.3493 2.4651 1.4288 2.1265 1.0963 2.5879 2.0370 3.1781 2.0358
N3 1.4288 2.4651 3.7865 2.1275 2.7379 1.0188 4.0066 1.0187 4.4536
N4 2.4651 1.4288 3.7865 2.7379 2.1275 4.0066 1.0188 4.4536 1.0187
H5 1.0963 2.1265 2.1275 2.7379 3.1028 2.9772 2.4263 2.4328 3.4966
H6 2.1265 1.0963 2.7379 2.1275 3.1028 2.4263 2.9772 3.4966 2.4328
H7 2.0370 2.5879 1.0188 4.0066 2.9772 2.4263 4.4538 1.6494 4.5579
H8 2.5879 2.0370 4.0066 1.0188 2.4263 2.9772 4.4538 4.5579 1.6494
H9 2.0358 3.1781 1.0187 4.4536 2.4328 3.4966 1.6494 4.5579 5.0288
H10 3.1781 2.0358 4.4536 1.0187 3.4966 2.4328 4.5579 1.6494 5.0288
Maximum atom distance is 5.0288Å 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 125.060 C2 C1 N3 125.060
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 120.457 C1 N3 H7 111.558
C1 N3 H9 111.461 C2 C1 H5 120.457
C2 N4 H8 111.558 C2 N4 H10 111.461
N3 C1 H5 114.170 N4 C2 H6 114.170
H7 N3 H9 108.092 H8 N4 H10 108.092

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