return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for NH2CCNH2 (Diaminoacetylene) 1A C2

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

MP2/cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0049 0.6157 0.0451   0.0451 -0.0043 0.6157
C2 -0.0049 -0.6157 0.0451   0.0450 0.0055 -0.6157
N3 -0.0049 1.9769 -0.0854   -0.0855 0.0037 1.9769
N4 0.0049 -1.9769 -0.0854   -0.0853 -0.0061 -1.9769
H5 -0.3070 2.4644 0.7537   0.7494 0.3175 2.4644
H6 0.8728 2.3603 -0.4263   -0.4142 -0.8786 2.3603
H7 0.3070 -2.4644 0.7537   0.7579 -0.2965 -2.4644
H8 -0.8728 -2.3603 -0.4263   -0.4384 0.8667 -2.3603
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C1 1.2315 1.3674 2.5959 2.0043 2.0047 3.1750 3.1383
C2 1.2315 2.5959 1.3674 3.1750 3.1383 2.0043 2.0047
N3 1.3674 2.5959 3.9537 1.0164 1.0166 4.5306 4.4363
N4 2.5959 1.3674 3.9537 4.5306 4.4363 1.0164 1.0166
H5 2.0043 3.1750 1.0164 4.5306 1.6719 4.9669 4.9990
H6 2.0047 3.1383 1.0166 4.4363 1.6719 4.9990 5.0330
H7 3.1750 2.0043 4.5306 1.0164 4.9669 4.9990 1.6719
H8 3.1383 2.0047 4.4363 1.0166 4.9990 5.0330 1.6719
Maximum atom distance is 5.0330Å 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 174.457 C2 C1 N3 174.457
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 113.629 C1 N3 H6 113.657
C2 N4 H7 113.629 C2 N4 H8 113.657
H5 N3 H6 110.643 H7 N4 H8 110.643

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