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Geometry for CH3CHN (methylmethaniminyl radical) 2A' CS

1910171554
InChI=1S/C2H4N/c1-2-3/h2H,1H3 INChIKey=IBGMUOPBPGVUMD-UHFFFAOYSA-N

PBEPBE/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4816 0.0000   -0.2519 -0.4104 0.0000
C2 -0.8385 -0.7821 0.0000   1.1237 0.2279 0.0000
N3 1.2519 0.5187 0.0000   -1.3382 0.2129 0.0000
H4 -0.5615 1.4432 0.0000   -0.2765 -1.5238 0.0000
H5 -0.1945 -1.6705 0.0000   1.0397 1.3219 0.0000
H6 -1.4881 -0.8000 0.8892   1.6868 -0.0967 0.8892
H7 -1.4881 -0.8000 -0.8892   1.6868 -0.0967 -0.8892
Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C1 1.5166 1.2524 1.1136 2.1609 2.1558 2.1558
C2 1.5166 2.4620 2.2426 1.0972 1.1014 1.1014
N3 1.2524 2.4620 2.0355 2.6238 3.1681 3.1681
H4 1.1136 2.2426 2.0355 3.1353 2.5848 2.5848
H5 2.1609 1.0972 2.6238 3.1353 1.7950 1.7950
H6 2.1558 1.1014 3.1681 2.5848 1.7950 1.7783
H7 2.1558 1.1014 3.1681 2.5848 1.7950 1.7783
Maximum atom distance is 3.1681Å between atoms N3 and H6.
picture of methylmethaniminyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 N3 125.261
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 110.500 C1 C2 H6 109.854
C1 C2 H7 109.854 C2 C1 H4 116.156
N3 C1 H4 118.584 H5 C2 H6 109.456
H5 C2 H7 109.456 H6 C2 H7 107.670

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