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Geometry for CH3CHN (methylmethaniminyl radical) 2A' CS

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

wB97X-D/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4858 0.0000   0.2726 0.4021 0.0000
C2 -0.8366 -0.7648 0.0000   -1.1217 -0.1637 0.0000
N3 1.2431 0.4901 0.0000   1.3040 -0.2918 0.0000
H4 -0.5206 1.4501 0.0000   0.3827 1.4924 0.0000
H5 -0.2046 -1.6494 0.0000   -1.0948 -1.2505 0.0000
H6 -1.4782 -0.7787 0.8813   -1.6605 0.1849 0.8813
H7 -1.4782 -0.7787 -0.8813   -1.6605 0.1849 -0.8813
Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7
C1 1.5047 1.2431 1.0958 2.1450 2.1356 2.1356
C2 1.5047 2.4290 2.2373 1.0871 1.0902 1.0902
N3 1.2431 2.4290 2.0080 2.5833 3.1293 3.1293
H4 1.0958 2.2373 2.0080 3.1155 2.5809 2.5809
H5 2.1450 1.0871 2.5833 3.1155 1.7768 1.7768
H6 2.1356 1.0902 3.1293 2.5809 1.7768 1.7626
H7 2.1356 1.0902 3.1293 2.5809 1.7768 1.7626
Maximum atom distance is 3.1293Å 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 123.981
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 110.673 C1 C2 H6 109.741
C1 C2 H7 109.741 C2 C1 H4 117.855
N3 C1 H4 118.164 H5 C2 H6 109.379
H5 C2 H7 109.379 H6 C2 H7 107.878

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