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Geometry for NH2CCNH2 (Diaminoacetylene) 1A C2

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

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0028 0.6036 0.0478   0.0479 -0.0020 0.6036
C2 -0.0028 -0.6036 0.0478   0.0478 0.0035 -0.6036
N3 -0.0028 1.9524 -0.0804   -0.0804 0.0015 1.9524
N4 0.0028 -1.9524 -0.0804   -0.0803 -0.0040 -1.9524
H5 -0.3381 2.4633 0.7254   0.7200 0.3495 2.4633
H6 0.8474 2.3570 -0.4498   -0.4364 -0.8544 2.3570
H7 0.3381 -2.4633 0.7254   0.7306 -0.3266 -2.4633
H8 -0.8474 -2.3570 -0.4498   -0.4631 0.8402 -2.3570
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C1 1.2072 1.3549 2.5592 2.0084 2.0089 3.1586 3.1202
C2 1.2072 2.5592 1.3549 3.1586 3.1202 2.0084 2.0089
N3 1.3549 2.5592 3.9048 1.0113 1.0115 4.5015 4.4069
N4 2.5592 1.3549 3.9048 4.5015 4.4069 1.0113 1.0115
H5 2.0084 3.1586 1.0113 4.5015 1.6727 4.9727 4.9875
H6 2.0089 3.1202 1.0115 4.4069 1.6727 4.9875 5.0094
H7 3.1586 2.0084 4.5015 1.0113 4.9727 4.9875 1.6727
H8 3.1202 2.0089 4.4069 1.0115 4.9875 5.0094 1.6727
Maximum atom distance is 5.0094Å 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 174.549 C2 C1 N3 174.549
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 115.397 C1 N3 H6 115.425
C2 N4 H7 115.397 C2 N4 H8 115.425
H5 N3 H6 111.574 H7 N4 H8 111.574

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