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Geometry for NH2CCNH2 (Diaminoacetylene) 1A C2

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

B3PW91/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0050 0.6077 0.0347   0.0346 0.0061 0.6077
C2 -0.0050 -0.6077 0.0347   0.0349 -0.0039 -0.6077
N3 -0.0050 1.9595 -0.0728   -0.0726 -0.0072 1.9595
N4 0.0050 -1.9595 -0.0728   -0.0729 0.0027 -1.9595
H5 -0.3405 2.4579 0.7430   0.7532 -0.3174 2.4579
H6 0.8441 2.3719 -0.4417   -0.4675 0.8301 2.3719
H7 0.3405 -2.4579 0.7430   0.7322 0.3633 -2.4579
H8 -0.8441 -2.3719 -0.4417   -0.4154 -0.8573 -2.3719
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C1 1.2154 1.3561 2.5694 2.0111 2.0109 3.1642 3.1346
C2 1.2154 2.5694 1.3561 3.1642 3.1346 2.0111 2.0109
N3 1.3561 2.5694 3.9190 1.0132 1.0135 4.5053 4.4273
N4 2.5694 1.3561 3.9190 4.5053 4.4273 1.0132 1.0135
H5 2.0111 3.1642 1.0132 4.5053 1.6776 4.9627 4.9984
H6 2.0109 3.1346 1.0135 4.4273 1.6776 4.9984 5.0353
H7 3.1642 2.0111 4.5053 1.0132 4.9627 4.9984 1.6776
H8 3.1346 2.0109 4.4273 1.0135 4.9984 5.0353 1.6776
Maximum atom distance is 5.0353Å 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 175.365 C2 C1 N3 175.365
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 115.400 C1 N3 H6 115.364
C2 N4 H7 115.400 C2 N4 H8 115.364
H5 N3 H6 111.735 H7 N4 H8 111.735

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