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Geometry for NH2CCNH2 (Diaminoacetylene) 1A C2

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

MP2/6-31G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0354 0.6141 -0.0279   -0.0284 0.0350 0.6141
C2 -0.0354 -0.6141 -0.0279   -0.0275 -0.0357 -0.6141
N3 0.0354 1.9978 -0.0246   -0.0250 0.0351 1.9978
N4 -0.0354 -1.9978 -0.0246   -0.0242 -0.0357 -1.9978
H5 -0.3528 2.4777 0.7819   0.7860 -0.3436 2.4777
H6 0.8267 2.4785 -0.4422   -0.4519 0.8214 2.4785
H7 0.3528 -2.4777 0.7819   0.7777 0.3620 -2.4777
H8 -0.8267 -2.4785 -0.4422   -0.4324 -0.8319 -2.4785
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C1 1.2302 1.3838 2.6129 2.0687 2.0674 3.2118 3.2371
C2 1.2302 2.6129 1.3838 3.2118 3.2371 2.0687 2.0674
N3 1.3838 2.6129 3.9963 1.0156 1.0157 4.5587 4.5777
N4 2.6129 1.3838 3.9963 4.5587 4.5777 1.0156 1.0157
H5 2.0687 3.2118 1.0156 4.5587 1.6999 5.0054 5.1271
H6 2.0674 3.2371 1.0157 4.5777 1.6999 5.1271 5.2255
H7 3.2118 2.0687 4.5587 1.0156 5.0054 5.1271 1.6999
H8 3.2371 2.0674 4.5777 1.0157 5.1271 5.2255 1.6999
Maximum atom distance is 5.2255Å 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 176.701 C2 C1 N3 176.701
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 118.323 C1 N3 H6 118.181
C2 N4 H7 118.323 C2 N4 H8 118.181
H5 N3 H6 113.620 H7 N4 H8 113.620

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