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Geometry for NH2CCNH2 (Diaminoacetylene) 1A C2

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

HSEh1PBE/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0047 0.6069 0.0362   0.0361 0.0053 0.6069
C2 -0.0047 -0.6069 0.0362   0.0363 -0.0042 -0.6069
N3 -0.0047 1.9564 -0.0740   -0.0739 -0.0059 1.9564
N4 0.0047 -1.9564 -0.0740   -0.0741 0.0036 -1.9564
H5 -0.3385 2.4544 0.7415   0.7467 -0.3270 2.4544
H6 0.8455 2.3658 -0.4407   -0.4538 0.8385 2.3658
H7 0.3385 -2.4544 0.7415   0.7362 0.3500 -2.4544
H8 -0.8455 -2.3658 -0.4407   -0.4276 -0.8522 -2.3658
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C1 1.2138 1.3540 2.5656 2.0071 2.0070 3.1592 3.1284
C2 1.2138 2.5656 1.3540 3.1592 3.1284 2.0071 2.0070
N3 1.3540 2.5656 3.9128 1.0122 1.0124 4.4986 4.4184
N4 2.5656 1.3540 3.9128 4.4986 4.4184 1.0122 1.0124
H5 2.0071 3.1592 1.0122 4.4986 1.6756 4.9552 4.9888
H6 2.0070 3.1284 1.0124 4.4184 1.6756 4.9888 5.0246
H7 3.1592 2.0071 4.4986 1.0122 4.9552 4.9888 1.6756
H8 3.1284 2.0070 4.4184 1.0124 4.9888 5.0246 1.6756
Maximum atom distance is 5.0246Å 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 175.256 C2 C1 N3 175.256
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 115.284 C1 N3 H6 115.252
C2 N4 H7 115.284 C2 N4 H8 115.252
H5 N3 H6 111.709 H7 N4 H8 111.709

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