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Geometry for NH2CCNH2 (Diaminoacetylene) 1A C2

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

HF/TZVP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0001 0.5914 0.0489   0.5913 0.0489 -0.0089
C2 0.0001 -0.5914 0.0489   -0.5913 0.0489 0.0089
N3 0.0001 1.9384 -0.0803   1.9382 -0.0803 -0.0286
N4 -0.0001 -1.9384 -0.0803   -1.9382 -0.0803 0.0286
H5 -0.3352 2.4368 0.7133   2.4316 0.7133 -0.3713
H6 0.8423 2.3251 -0.4443   2.3373 -0.4443 0.8077
H7 0.3352 -2.4368 0.7133   -2.4316 0.7133 0.3713
H8 -0.8423 -2.3251 -0.4443   -2.3373 -0.4443 -0.8077
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8
C1 1.1828 1.3532 2.5331 1.9898 1.9896 3.1184 3.0754
C2 1.1828 2.5331 1.3532 3.1184 3.0754 1.9898 1.9896
N3 1.3532 2.5331 3.8768 0.9954 0.9956 4.4592 4.3611
N4 2.5331 1.3532 3.8768 4.4592 4.3611 0.9954 0.9956
H5 1.9898 3.1184 0.9954 4.4592 1.6550 4.9196 4.9267
H6 1.9896 3.0754 0.9956 4.3611 1.6550 4.9267 4.9458
H7 3.1184 1.9898 4.4592 0.9954 4.9196 4.9267 1.6550
H8 3.0754 1.9896 4.3611 0.9956 4.9267 4.9458 1.6550
Maximum atom distance is 4.9458Å 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 174.521 C2 C1 N3 174.521
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N3 H5 114.978 C1 N3 H6 114.940
C2 N4 H7 114.978 C2 N4 H8 114.940
H5 N3 H6 112.457 H7 N4 H8 112.457

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