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Geometry for NH2CCNH2 (Diaminoacetylene) 1A C2

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

B2PLYP/6-31G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0060 0.6082 0.0346   0.0346 0.0064 0.6082
C2 -0.0060 -0.6082 0.0346   0.0347 -0.0056 -0.6082
N3 -0.0060 1.9644 -0.0740   -0.0739 -0.0069 1.9644
N4 0.0060 -1.9644 -0.0740   -0.0741 0.0051 -1.9644
H5 -0.3343 2.4554 0.7456   0.7496 -0.3251 2.4554
H6 0.8453 2.3711 -0.4355   -0.4458 0.8399 2.3711
H7 0.3343 -2.4554 0.7456   0.7414 0.3434 -2.4554
H8 -0.8453 -2.3711 -0.4355   -0.4251 -0.8506 -2.3711
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C1 1.2164 1.3606 2.5749 2.0083 2.0084 3.1620 3.1340
C2 1.2164 2.5749 1.3606 3.1620 3.1340 2.0083 2.0084
N3 1.3606 2.5749 3.9288 1.0102 1.0104 4.5080 4.4308
N4 2.5749 1.3606 3.9288 4.5080 4.4308 1.0102 1.0104
H5 2.0083 3.1620 1.0102 4.5080 1.6714 4.9560 4.9951
H6 2.0084 3.1340 1.0104 4.4308 1.6714 4.9951 5.0346
H7 3.1620 2.0083 4.5080 1.0102 4.9560 4.9951 1.6714
H8 3.1340 2.0084 4.4308 1.0104 4.9951 5.0346 1.6714
Maximum atom distance is 5.0346Å 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 175.298 C2 C1 N3 175.298
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 114.995 C1 N3 H6 114.984
C2 N4 H7 114.995 C2 N4 H8 114.984
H5 N3 H6 111.620 H7 N4 H8 111.620

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