return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH2CHNH2 (aminoethene) 1A C1

1910171554
InChI=1S/C2H5N/c1-2-3/h2H,1,3H2 INChIKey=UYMKPFRHYYNDTL-UHFFFAOYSA-N

MP2=FULL/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2594 -0.2117 0.0173   -1.2585 0.2144 0.0381
C2 0.0872 0.4580 -0.0016   -0.0880 -0.4578 0.0048
N3 -1.2353 -0.1678 -0.1300   1.2330 0.1640 -0.1543
H4 1.2933 -1.3082 0.0262   -1.2903 1.3110 0.0364
H5 2.2151 0.3234 0.0172   -2.2150 -0.3188 0.0611
H6 0.0593 1.5600 -0.0183   -0.0624 -1.5600 -0.0011
H7 -1.1374 -1.1638 0.2036   1.1431 1.1635 0.1707
H8 -1.8627 0.2855 0.5870   1.8726 -0.2832 0.5557
Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C1 1.3502 2.4994 1.0971 1.0953 2.1402 2.5857 3.2123
C2 1.3502 1.4687 2.1390 2.1323 1.1025 2.0425 2.0440
N3 2.4994 1.4687 2.7782 3.4883 2.1619 1.0548 1.0551
H4 1.0971 2.1390 2.7782 1.8740 3.1228 2.4415 3.5797
H5 1.0953 2.1323 3.4883 1.8740 2.4856 3.6723 4.1175
H6 2.1402 1.1025 2.1619 3.1228 2.4856 2.9834 2.3843
H7 2.5857 2.0425 1.0548 2.4415 3.6723 2.9834 1.6653
H8 3.2123 2.0440 1.0551 3.5797 4.1175 2.3843 1.6653
Maximum atom distance is 4.1175Å between atoms H5 and H8.
picture of aminoethene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N3 124.860
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 121.197 C2 C1 H4 121.517
C2 C1 H5 121.012 C2 N3 H7 106.928
C2 N3 H8 107.031 N3 C2 H6 113.695
H4 C1 H5 117.469 H7 N3 H8 104.237

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