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Geometry for NH2CCNH2 (Diaminoacetylene) 1A C2

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

B2PLYP=FULLultrafine/6-311G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0027 0.6050 0.0518   0.6050 0.0518 -0.0056
C2 -0.0027 -0.6050 0.0518   -0.6050 0.0518 0.0056
N3 -0.0027 1.9560 -0.0834   1.9558 -0.0834 -0.0297
N4 0.0027 -1.9560 -0.0834   -1.9558 -0.0834 0.0297
H5 -0.3345 2.4636 0.7238   2.4587 0.7238 -0.3685
H6 0.8508 2.3507 -0.4513   2.3622 -0.4513 0.8182
H7 0.3345 -2.4636 0.7238   -2.4587 0.7238 0.3685
H8 -0.8508 -2.3507 -0.4513   -2.3622 -0.4513 -0.8182
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C1 1.2100 1.3578 2.5646 2.0048 2.0049 3.1588 3.1173
C2 1.2100 2.5646 1.3578 3.1588 3.1173 2.0048 2.0049
N3 1.3578 2.5646 3.9120 1.0095 1.0097 4.5053 4.4048
N4 2.5646 1.3578 3.9120 4.5053 4.4048 1.0095 1.0097
H5 2.0048 3.1588 1.0095 4.5053 1.6729 4.9723 4.9824
H6 2.0049 3.1173 1.0097 4.4048 1.6729 4.9824 4.9998
H7 3.1588 2.0048 4.5053 1.0095 4.9723 4.9824 1.6729
H8 3.1173 2.0049 4.4048 1.0097 4.9824 4.9998 1.6729
Maximum atom distance is 4.9998Å 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 174.265 C2 C1 N3 174.265
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 114.958 C1 N3 H6 114.950
C2 N4 H7 114.958 C2 N4 H8 114.950
H5 N3 H6 111.880 H7 N4 H8 111.880

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