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Geometry for CH3CHNH (ethanimine) 1A' CS NH up

1910171554
InChI=1S/C2H5N/c1-2-3/h2-3H,1H3 INChIKey=MPAYEWNVIPXRDP-UHFFFAOYSA-N

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0304 -0.6409 0.0000   1.1974 0.1968 0.0000
C2 0.0000 0.4488 0.0000   -0.1721 -0.4145 0.0000
N3 1.2435 0.1930 0.0000   -1.2225 0.2987 0.0000
H4 -0.5469 -1.6195 0.0000   1.1261 1.2860 0.0000
H5 -1.6796 -0.5542 0.8797   1.7637 -0.1322 0.8797
H6 -1.6796 -0.5542 -0.8797   1.7637 -0.1322 -0.8797
H7 -0.4056 1.4724 0.0000   -0.1900 -1.5154 0.0000
H8 1.7894 1.0575 0.0000   -2.0582 -0.2905 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C1 1.4997 2.4220 1.0915 1.0967 1.0967 2.2037 3.2918
C2 1.4997 1.2696 2.1394 2.1450 2.1450 1.1010 1.8902
N3 2.4220 1.2696 2.5477 3.1427 3.1427 2.0873 1.0225
H4 1.0915 2.1394 2.5477 1.7865 1.7865 3.0951 3.5532
H5 1.0967 2.1450 3.1427 1.7865 1.7593 2.5503 3.9250
H6 1.0967 2.1450 3.1427 1.7865 1.7593 2.5503 3.9250
H7 2.2037 1.1010 2.0873 3.0951 2.5503 2.5503 2.2340
H8 3.2918 1.8902 1.0225 3.5532 3.9250 3.9250 2.2340
Maximum atom distance is 3.9250Å between atoms H5 and H8.
picture of ethanimine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N3 121.887
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 114.847 C2 C1 H4 110.123
C2 C1 H5 110.448 C2 C1 H6 110.448
C2 N3 H8 111.482 N3 C2 H7 123.265
H4 C1 H5 109.459 H4 C1 H6 109.459
H5 C1 H6 106.843

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