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 NH2CCNH2 (Diaminoacetylene) 1A C2

1910171554
InChI=1S/C2H4N2/c3-1-2-4/h3-4H2 INChIKey=PGAFCJWTBHYLDN-UHFFFAOYSA-N

CCD/cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0049 0.6119 0.0403   0.0403 0.0055 0.6119
C2 -0.0049 -0.6119 0.0403   0.0404 -0.0044 -0.6119
N3 -0.0049 1.9771 -0.0827   -0.0827 -0.0061 1.9771
N4 0.0049 -1.9771 -0.0827   -0.0828 0.0038 -1.9771
H5 -0.3073 2.4601 0.7588   0.7631 -0.2966 2.4601
H6 0.8725 2.3625 -0.4217   -0.4340 0.8665 2.3625
H7 0.3073 -2.4601 0.7588   0.7544 0.3180 -2.4601
H8 -0.8725 -2.3625 -0.4217   -0.4093 -0.8784 -2.3625
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C1 1.2238 1.3708 2.5919 2.0074 2.0077 3.1694 3.1353
C2 1.2238 2.5919 1.3708 3.1694 3.1353 2.0074 2.0077
N3 1.3708 2.5919 3.9543 1.0163 1.0165 4.5272 4.4384
N4 2.5919 1.3708 3.9543 4.5272 4.4384 1.0163 1.0165
H5 2.0074 3.1694 1.0163 4.5272 1.6718 4.9585 4.9971
H6 2.0077 3.1353 1.0165 4.4384 1.6718 4.9971 5.0369
H7 3.1694 2.0074 4.5272 1.0163 4.9585 4.9971 1.6718
H8 3.1353 2.0077 4.4384 1.0165 4.9971 5.0369 1.6718
Maximum atom distance is 5.0369Å between atoms H6 and H8.
picture of Diaminoacetylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N4 174.775 C2 C1 N3 174.775
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 113.648 C1 N3 H6 113.657
C2 N4 H7 113.648 C2 N4 H8 113.657
H5 N3 H6 110.656 H7 N4 H8 110.656

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