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Geometry for NH2CCNH2 (Diaminoacetylene) 1A C2

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

BLYP/6-31G(2df,p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0040 0.6089 0.0425   0.0424 0.0046 0.6089
C2 -0.0040 -0.6089 0.0425   0.0426 -0.0034 -0.6089
N3 -0.0040 1.9656 -0.0773   -0.0773 -0.0052 1.9656
N4 0.0040 -1.9656 -0.0773   -0.0774 0.0028 -1.9656
H5 -0.3397 2.4781 0.7367   0.7416 -0.3287 2.4781
H6 0.8484 2.3811 -0.4505   -0.4631 0.8416 2.3811
H7 0.3397 -2.4781 0.7367   0.7315 0.3506 -2.4781
H8 -0.8484 -2.3811 -0.4505   -0.4378 -0.8550 -2.3811
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C1 1.2179 1.3620 2.5773 2.0233 2.0240 3.1819 3.1480
C2 1.2179 2.5773 1.3620 3.1819 3.1480 2.0233 2.0240
N3 1.3620 2.5773 3.9312 1.0188 1.0190 4.5307 4.4437
N4 2.5773 1.3620 3.9312 4.5307 4.4437 1.0188 1.0190
H5 2.0233 3.1819 1.0188 4.5307 1.6823 5.0026 5.0280
H6 2.0240 3.1480 1.0190 4.4437 1.6823 5.0280 5.0555
H7 3.1819 2.0233 4.5307 1.0188 5.0026 5.0280 1.6823
H8 3.1480 2.0240 4.4437 1.0190 5.0280 5.0555 1.6823
Maximum atom distance is 5.0555Å 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 174.902 C2 C1 N3 174.902
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 115.644 C1 N3 H6 115.689
C2 N4 H7 115.644 C2 N4 H8 115.689
H5 N3 H6 111.286 H7 N4 H8 111.286

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