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Geometry for NH2CCNH2 (Diaminoacetylene) 1A C2

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

MP2/6-31+G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0094 0.6106 0.0370   0.6099 0.0370 -0.0305
C2 -0.0094 -0.6106 0.0370   -0.6099 0.0370 0.0305
N3 -0.0094 1.9728 -0.0746   1.9680 -0.0746 -0.1382
N4 0.0094 -1.9728 -0.0746   -1.9680 -0.0746 0.1382
H5 -0.3414 2.4639 0.7432   2.4364 0.7432 -0.5016
H6 0.8373 2.3832 -0.4424   2.4328 -0.4424 0.6799
H7 0.3414 -2.4639 0.7432   -2.4364 0.7432 0.5016
H8 -0.8373 -2.3832 -0.4424   -2.4328 -0.4424 -0.6799
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C1 1.2213 1.3669 2.5858 2.0141 2.0143 3.1720 3.1479
C2 1.2213 2.5858 1.3669 3.1720 3.1479 2.0141 2.0143
N3 1.3669 2.5858 3.9457 1.0101 1.0102 4.5251 4.4492
N4 2.5858 1.3669 3.9457 4.5251 4.4492 1.0101 1.0102
H5 2.0141 3.1720 1.0101 4.5251 1.6737 4.9749 5.0146
H6 2.0143 3.1479 1.0102 4.4492 1.6737 5.0146 5.0521
H7 3.1720 2.0141 4.5251 1.0101 4.9749 5.0146 1.6737
H8 3.1479 2.0143 4.4492 1.0102 5.0146 5.0521 1.6737
Maximum atom distance is 5.0521Å 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 175.029 C2 C1 N3 175.029
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 115.020 C1 N3 H6 115.029
C2 N4 H7 115.020 C2 N4 H8 115.029
H5 N3 H6 111.882 H7 N4 H8 111.882

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