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

B97D3/6-31+G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0060 0.6118 0.0331   0.6116 0.0331 -0.0138
C2 -0.0060 -0.6118 0.0331   -0.6116 0.0331 0.0138
N3 -0.0060 1.9702 -0.0699   1.9690 -0.0699 -0.0697
N4 0.0060 -1.9702 -0.0699   -1.9690 -0.0699 0.0697
H5 -0.3516 2.4737 0.7415   2.4610 0.7415 -0.4314
H6 0.8352 2.3936 -0.4508   2.4193 -0.4508 0.7573
H7 0.3516 -2.4737 0.7415   -2.4610 0.7415 0.4314
H8 -0.8352 -2.3936 -0.4508   -2.4193 -0.4508 -0.7573
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C1 1.2236 1.3624 2.5841 2.0240 2.0239 3.1845 3.1581
C2 1.2236 2.5841 1.3624 3.1845 3.1581 2.0240 2.0239
N3 1.3624 2.5841 3.9405 1.0155 1.0158 4.5315 4.4582
N4 2.5841 1.3624 3.9405 4.5315 4.4582 1.0155 1.0158
H5 2.0240 3.1845 1.0155 4.5315 1.6841 4.9970 5.0344
H6 2.0239 3.1581 1.0158 4.4582 1.6841 5.0344 5.0701
H7 3.1845 2.0240 4.5315 1.0155 4.9970 5.0344 1.6841
H8 3.1581 2.0239 4.4582 1.0158 5.0344 5.0701 1.6841
Maximum atom distance is 5.0701Å 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 175.537 C2 C1 N3 175.537
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 115.907 C1 N3 H6 115.886
C2 N4 H7 115.907 C2 N4 H8 115.886
H5 N3 H6 112.015 H7 N4 H8 112.015

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