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Geometry for NH2CCNH2 (Diaminoacetylene) 1A C2

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

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


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0032 0.6029 0.0479   0.6029 0.0479 -0.0065
C2 -0.0032 -0.6029 0.0479   -0.6029 0.0479 0.0065
N3 -0.0032 1.9570 -0.0846   1.9567 -0.0846 -0.0347
N4 0.0032 -1.9570 -0.0846   -1.9567 -0.0846 0.0347
H5 -0.3172 2.4508 0.7359   2.4453 0.7359 -0.3566
H6 0.8609 2.3427 -0.4314   2.3562 -0.4314 0.8232
H7 0.3172 -2.4508 0.7359   -2.4453 0.7359 0.3566
H8 -0.8609 -2.3427 -0.4314   -2.3562 -0.4314 -0.8232
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C1 1.2059 1.3606 2.5634 1.9976 1.9980 3.1459 3.1069
C2 1.2059 2.5634 1.3606 3.1459 3.1069 1.9976 1.9980
N3 1.3606 2.5634 3.9141 1.0077 1.0079 4.4949 4.3981
N4 2.5634 1.3606 3.9141 4.4949 4.3981 1.0077 1.0079
H5 1.9976 3.1459 1.0077 4.4949 1.6620 4.9424 4.9634
H6 1.9980 3.1069 1.0079 4.3981 1.6620 4.9634 4.9917
H7 3.1459 1.9976 4.4949 1.0077 4.9424 4.9634 1.6620
H8 3.1069 1.9980 4.3981 1.0079 4.9634 4.9917 1.6620
Maximum atom distance is 4.9917Å 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 174.383 C2 C1 N3 174.383
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 114.193 C1 N3 H6 114.220
C2 N4 H7 114.193 C2 N4 H8 114.220
H5 N3 H6 111.096 H7 N4 H8 111.096

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