return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for NH2CH2NH2 (diaminomethane) 1A1 C2V

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

LSDA/STO-3G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.5789   0.0000 0.5789 0.0000
N2 0.0000 1.2951 -0.1821   1.2951 -0.1821 0.0000
N3 0.0000 -1.2951 -0.1821   -1.2951 -0.1821 0.0000
H4 0.9002 0.0000 1.2254   0.0000 1.2254 0.9002
H5 -0.9002 0.0000 1.2254   0.0000 1.2254 -0.9002
H6 0.8302 1.2309 -0.8438   1.2309 -0.8438 0.8302
H7 -0.8302 1.2309 -0.8438   1.2309 -0.8438 -0.8302
H8 -0.8302 -1.2309 -0.8438   -1.2309 -0.8438 -0.8302
H9 0.8302 -1.2309 -0.8438   -1.2309 -0.8438 0.8302
Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5 H6 H7 H8 H9
C1 1.5021 1.5021 1.1083 1.1083 2.0563 2.0563 2.0563 2.0563
N2 1.5021 2.5903 2.1139 2.1139 1.0636 1.0636 2.7401 2.7401
N3 1.5021 2.5903 2.1139 2.1139 2.7401 2.7401 1.0636 1.0636
H4 1.1083 2.1139 2.1139 1.8004 2.4087 2.9650 2.9650 2.4087
H5 1.1083 2.1139 2.1139 1.8004 2.9650 2.4087 2.4087 2.9650
H6 2.0563 1.0636 2.7401 2.4087 2.9650 1.6604 2.9695 2.4619
H7 2.0563 1.0636 2.7401 2.9650 2.4087 1.6604 2.4619 2.9695
H8 2.0563 2.7401 1.0636 2.9650 2.4087 2.9695 2.4619 1.6604
H9 2.0563 2.7401 1.0636 2.4087 2.9650 2.4619 2.9695 1.6604
Maximum atom distance is 2.9695Å 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 119.127
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 N2 H6 105.255 C1 N2 H7 105.255
C1 N3 H8 105.255 C1 N3 H9 105.255
N2 C1 H4 107.189 N2 C1 H5 107.189
N3 C1 H4 107.189 N3 C1 H5 107.189
H4 C1 H5 108.625 H6 N2 H7 102.629
H8 N3 H9 102.629

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