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Geometry for NH2CH2NH2 (diaminomethane) 1A1 C2V

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

B3LYP/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5395   0.0000 0.5395 0.0000
N2 0.0000 1.2826 -0.1807   1.2818 -0.1807 -0.0451
N3 0.0000 -1.2826 -0.1807   -1.2818 -0.1807 0.0451
H4 0.8794 0.0000 1.1816   0.0309 1.1816 0.8789
H5 -0.8794 0.0000 1.1816   -0.0309 1.1816 -0.8789
H6 0.8181 1.3725 -0.7676   1.4003 -0.7676 0.7694
H7 -0.8181 1.3725 -0.7676   1.3429 -0.7676 -0.8658
H8 -0.8181 -1.3725 -0.7676   -1.4003 -0.7676 -0.7694
H9 0.8181 -1.3725 -0.7676   -1.3429 -0.7676 0.8658
Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7 H8 H9
C1 1.4710 1.4710 1.0889 1.0889 2.0643 2.0643 2.0643 2.0643
N2 1.4710 2.5652 2.0675 2.0675 1.0108 1.0108 2.8396 2.8396
N3 1.4710 2.5652 2.0675 2.0675 2.8396 2.8396 1.0108 1.0108
H4 1.0889 2.0675 2.0675 1.7589 2.3847 2.9265 2.9265 2.3847
H5 1.0889 2.0675 2.0675 1.7589 2.9265 2.3847 2.3847 2.9265
H6 2.0643 1.0108 2.8396 2.3847 2.9265 1.6362 3.1956 2.7449
H7 2.0643 1.0108 2.8396 2.9265 2.3847 1.6362 2.7449 3.1956
H8 2.0643 2.8396 1.0108 2.9265 2.3847 3.1956 2.7449 1.6362
H9 2.0643 2.8396 1.0108 2.3847 2.9265 2.7449 3.1956 1.6362
Maximum atom distance is 3.1956Å 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 121.372
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H6 111.209 C1 N2 H7 111.209
C1 N3 H8 111.209 C1 N3 H9 111.209
N2 C1 H4 106.780 N2 C1 H5 106.780
N3 C1 H4 106.780 N3 C1 H5 106.780
H4 C1 H5 107.733 H6 N2 H7 108.056
H8 N3 H9 108.056

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