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Geometry for CH3CHN (methylmethaniminyl radical) 2A' CS

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

B3LYP/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4824 0.0000   0.2694 0.4002 0.0000
C2 -0.8400 -0.7780 0.0000   -1.1313 -0.1763 0.0000
N3 1.2517 0.5107 0.0000   1.3235 -0.2753 0.0000
H4 -0.5440 1.4486 0.0000   0.3576 1.5055 0.0000
H5 -0.2017 -1.6686 0.0000   -1.0991 -1.2716 0.0000
H6 -1.4880 -0.7905 0.8883   -1.6758 0.1751 0.8883
H7 -1.4880 -0.7905 -0.8883   -1.6758 0.1751 -0.8883
Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C1 1.5147 1.2520 1.1088 2.1605 2.1502 2.1502
C2 1.5147 2.4568 2.2462 1.0957 1.0996 1.0996
N3 1.2520 2.4568 2.0259 2.6195 3.1603 3.1603
H4 1.1088 2.2462 2.0259 3.1360 2.5872 2.5872
H5 2.1605 1.0957 2.6195 3.1360 1.7929 1.7929
H6 2.1502 1.0996 3.1603 2.5872 1.7929 1.7765
H7 2.1502 1.0996 3.1603 2.5872 1.7929 1.7765
Maximum atom distance is 3.1603Å 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 124.974
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 110.690 C1 C2 H6 109.651
C1 C2 H7 109.651 C2 C1 H4 116.936
N3 C1 H4 118.089 H5 C2 H6 109.513
H5 C2 H7 109.513 H6 C2 H7 107.771

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