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=

MP2/TZVP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3153 0.5901 0.0420   0.5442 0.3892 0.0420
C2 -0.3153 -0.5901 0.0420   -0.5442 -0.3892 0.0420
N3 -0.3153 1.8472 -0.1149   1.8725 -0.0728 -0.1149
N4 0.3153 -1.8472 -0.1149   -1.8725 0.0728 -0.1149
H5 1.3999 0.6314 0.0390   0.4443 1.4700 0.0390
H6 -1.3999 -0.6314 0.0390   -0.4443 -1.4700 0.0390
H7 -1.3236 1.7716 -0.0640   1.9285 -1.0823 -0.0640
H8 1.3236 -1.7716 -0.0640   -1.9285 1.0823 -0.0640
H9 -0.0040 2.5167 0.5770   2.4959 0.3228 0.5770
H10 0.0040 -2.5167 0.5770   -2.4959 -0.3228 0.5770
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C1 1.3381 1.4151 2.4423 1.0854 2.1057 2.0231 2.5701 2.0248 3.1678
C2 1.3381 2.4423 1.4151 2.1057 1.0854 2.5701 2.0231 3.1678 2.0248
N3 1.4151 2.4423 3.7478 2.1080 2.7099 1.0124 3.9729 1.0118 4.4299
N4 2.4423 1.4151 3.7478 2.7099 2.1080 3.9729 1.0124 4.4299 1.0118
H5 1.0854 2.1057 2.1080 2.7099 3.0713 2.9543 2.4064 2.4114 3.4854
H6 2.1057 1.0854 2.7099 2.1080 3.0713 2.4064 2.9543 3.4854 2.4114
H7 2.0231 2.5701 1.0124 3.9729 2.9543 2.4064 4.4229 1.6453 4.5346
H8 2.5701 2.0231 3.9729 1.0124 2.4064 2.9543 4.4229 4.5346 1.6453
H9 2.0248 3.1678 1.0118 4.4299 2.4114 3.4854 1.6453 4.5346 5.0334
H10 3.1678 2.0248 4.4299 1.0118 3.4854 2.4114 4.5346 1.6453 5.0334
Maximum atom distance is 5.0334Å 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 124.996 C2 C1 N3 124.996
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 120.296 C1 N3 H7 111.833
C1 N3 H9 112.018 C2 C1 H5 120.296
C2 N4 H8 111.833 C2 N4 H10 112.018
N3 C1 H5 114.279 N4 C2 H6 114.279
H7 N3 H9 108.746 H8 N4 H10 108.746

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