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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

mPW1PW91/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0300 -0.6325 0.0000   1.1926 0.1967 0.0000
C2 0.0000 0.4493 0.0000   -0.1697 -0.4161 0.0000
N3 1.2412 0.1828 0.0000   -1.2183 0.2995 0.0000
H4 -0.5453 -1.6089 0.0000   1.1125 1.2838 0.0000
H5 -1.6770 -0.5465 0.8791   1.7592 -0.1273 0.8791
H6 -1.6770 -0.5465 -0.8791   1.7592 -0.1273 -0.8791
H7 -0.3959 1.4758 0.0000   -0.1908 -1.5161 0.0000
H8 1.7869 1.0458 0.0000   -2.0495 -0.2935 0.0000
Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C1 1.4938 2.4131 1.0901 1.0949 1.0949 2.2016 3.2790
C2 1.4938 1.2695 2.1293 2.1394 2.1394 1.1002 1.8838
N3 2.4131 1.2695 2.5301 3.1338 3.1338 2.0862 1.0210
H4 1.0901 2.1293 2.5301 1.7839 1.7839 3.0884 3.5336
H5 1.0949 2.1394 3.1338 1.7839 1.7583 2.5503 3.9124
H6 1.0949 2.1394 3.1338 1.7839 1.7583 2.5503 3.9124
H7 2.2016 1.1002 2.0862 3.0884 2.5503 2.5503 2.2248
H8 3.2790 1.8838 1.0210 3.5336 3.9124 3.9124 2.2248
Maximum atom distance is 3.9124Å 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 121.474
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 115.314 C2 C1 H4 110.002
C2 C1 H5 110.522 C2 C1 H6 110.522
C2 N3 H8 110.186 N3 C2 H7 123.211
H4 C1 H5 109.457 H4 C1 H6 109.457
H5 C1 H6 106.822

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