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=

B1B95/6-31G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3109 0.5910 0.0364   0.5464 0.3840 0.0364
C2 -0.3109 -0.5910 0.0364   -0.5464 -0.3840 0.0364
N3 -0.3109 1.8455 -0.1113   1.8701 -0.0720 -0.1113
N4 0.3109 -1.8455 -0.1113   -1.8701 0.0720 -0.1113
H5 1.3979 0.6370 0.0366   0.4527 1.4679 0.0366
H6 -1.3979 -0.6370 0.0366   -0.4527 -1.4679 0.0366
H7 -1.3204 1.7744 -0.0643   1.9289 -1.0822 -0.0643
H8 1.3204 -1.7744 -0.0643   -1.9289 1.0822 -0.0643
H9 -0.0025 2.5110 0.5883   2.4906 0.3192 0.5883
H10 0.0025 -2.5110 0.5883   -2.4906 -0.3192 0.5883
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C1 1.3357 1.4079 2.4410 1.0880 2.1043 2.0178 2.5738 2.0222 3.1658
C2 1.3357 2.4410 1.4079 2.1043 1.0880 2.5738 2.0178 3.1658 2.0222
N3 1.4079 2.4410 3.7430 2.0982 2.7141 1.0131 3.9708 1.0136 4.4234
N4 2.4410 1.4079 3.7430 2.7141 2.0982 3.9708 1.0131 4.4234 1.0136
H5 1.0880 2.1043 2.0982 2.7141 3.0723 2.9484 2.4148 2.4036 3.4873
H6 2.1043 1.0880 2.7141 2.0982 3.0723 2.4148 2.9484 3.4873 2.4036
H7 2.0178 2.5738 1.0131 3.9708 2.9484 2.4148 4.4236 1.6448 4.5322
H8 2.5738 2.0178 3.9708 1.0131 2.4148 2.9484 4.4236 4.5322 1.6448
H9 2.0222 3.1658 1.0136 4.4234 2.4036 3.4873 1.6448 4.5322 5.0220
H10 3.1658 2.0222 4.4234 1.0136 3.4873 2.4036 4.5322 1.6448 5.0220
Maximum atom distance is 5.0220Å 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 125.660 C2 C1 N3 125.660
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 120.165 C1 N3 H7 111.883
C1 N3 H9 112.226 C2 C1 H5 120.165
C2 N4 H8 111.883 C2 N4 H10 112.226
N3 C1 H5 113.808 N4 C2 H6 113.808
H7 N3 H9 108.500 H8 N4 H10 108.500

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