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Geometry for NH2CH2NH2 (diaminomethane) 1A1 C2V

1910171554
InChI=1S/CH6N2/c2-1-3/h1-3H2 INChIKey=RTWNYYOXLSILQN-UHFFFAOYSA-N

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5539   0.0000 0.5539 0.0000
N2 0.0000 1.2635 -0.1834   1.2635 -0.1834 0.0000
N3 0.0000 -1.2635 -0.1834   -1.2635 -0.1834 0.0000
H4 0.8806 0.0000 1.2055   0.0000 1.2055 0.8806
H5 -0.8806 0.0000 1.2055   0.0000 1.2055 -0.8806
H6 0.8133 1.3117 -0.7916   1.3117 -0.7916 0.8133
H7 -0.8133 1.3117 -0.7916   1.3117 -0.7916 -0.8133
H8 -0.8133 -1.3117 -0.7916   -1.3117 -0.7916 -0.8133
H9 0.8133 -1.3117 -0.7916   -1.3117 -0.7916 0.8133
Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7 H8 H9
C1 1.4629 1.4629 1.0954 1.0954 2.0476 2.0476 2.0476 2.0476
N2 1.4629 2.5270 2.0738 2.0738 1.0167 1.0167 2.7682 2.7682
N3 1.4629 2.5270 2.0738 2.0738 2.7682 2.7682 1.0167 1.0167
H4 1.0954 2.0738 2.0738 1.7611 2.3903 2.9288 2.9288 2.3903
H5 1.0954 2.0738 2.0738 1.7611 2.9288 2.3903 2.3903 2.9288
H6 2.0476 1.0167 2.7682 2.3903 2.9288 1.6265 3.0868 2.6235
H7 2.0476 1.0167 2.7682 2.9288 2.3903 1.6265 2.6235 3.0868
H8 2.0476 2.7682 1.0167 2.9288 2.3903 3.0868 2.6235 1.6265
H9 2.0476 2.7682 1.0167 2.3903 2.9288 2.6235 3.0868 1.6265
Maximum atom distance is 3.0868Å between atoms H6 and H8.
picture of diaminomethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N2 C1 N3 121.537
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H6 110.441 C1 N2 H7 110.441
C1 N3 H8 110.441 C1 N3 H9 110.441
N2 C1 H4 106.726 N2 C1 H5 106.726
N3 C1 H4 106.726 N3 C1 H5 106.726
H4 C1 H5 107.783 H6 N2 H7 107.706
H8 N3 H9 107.706

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