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Geometry for NH2CCNH2 (Diaminoacetylene) 1A C2

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

CCSD(T)/cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0135 0.6056 0.0006   0.6057 0.0006 0.0044
C2 -0.0135 -0.6056 0.0006   -0.6057 0.0006 -0.0044
N3 -0.0135 1.9727 -0.0619   1.9723 -0.0619 -0.0433
N4 0.0135 -1.9727 -0.0619   -1.9723 -0.0619 0.0433
H5 -0.3023 2.4032 0.8046   2.3984 0.8046 -0.3385
H6 0.8609 2.3697 -0.3745   2.3824 -0.3745 0.8251
H7 0.3023 -2.4032 0.8046   -2.3984 0.8046 0.3385
H8 -0.8609 -2.3697 -0.3745   -2.3824 -0.3745 -0.8251
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C1 1.2114 1.3688 2.5790 1.9944 1.9927 3.1277 3.1236
C2 1.2114 2.5790 1.3688 3.1277 3.1236 1.9944 1.9927
N3 1.3688 2.5790 3.9455 1.0098 1.0099 4.4720 4.4353
N4 2.5790 1.3688 3.9455 4.4720 4.4353 1.0098 1.0099
H5 1.9944 3.1277 1.0098 4.4720 1.6566 4.8443 4.9480
H6 1.9927 3.1236 1.0099 4.4353 1.6566 4.9480 5.0424
H7 3.1277 1.9944 4.4720 1.0098 4.8443 4.9480 1.6566
H8 3.1236 1.9927 4.4353 1.0099 4.9480 5.0424 1.6566
Maximum atom distance is 5.0424Å 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 176.444 C2 C1 N3 176.444
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 113.098 C1 N3 H6 112.932
C2 N4 H7 113.098 C2 N4 H8 112.932
H5 N3 H6 110.219 H7 N4 H8 110.219

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