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Geometry for C3H6N2 (3-Aminopropionitrile) 1A' CS

1910171554
InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2 INChIKey=AGSPXMVUFBBBMO-UHFFFAOYSA-N

HSEh1PBE/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 2.5384 -0.0649 0.8160   -2.4943 -0.4760 0.8160
H2 2.5384 -0.0649 -0.8160   -2.4943 -0.4760 -0.8160
N3 2.2092 -0.5633 0.0000   -2.2785 0.0810 0.0000
H4 0.4710 -1.2749 0.8737   -0.7311 1.1457 0.8737
H5 0.4710 -1.2749 -0.8737   -0.7311 1.1457 -0.8737
C6 0.7719 -0.6936 0.0000   -0.9017 0.5137 0.0000
H7 0.2723 1.2296 0.8794   -0.0048 -1.2594 0.8794
H8 0.2723 1.2296 -0.8794   -0.0048 -1.2594 -0.8794
C9 0.0000 0.6394 0.0000   0.1359 -0.6248 0.0000
N10 -2.5741 0.2576 0.0000   2.5701 0.2953 0.0000
C11 -1.4401 0.4477 0.0000   1.5024 -0.1314 0.0000
Atom - Atom Distances (Å)
  H1 H2 N3 H4 H5 C6 H7 H8 C9 N10 C11
H1 1.6319 1.0112 2.3962 2.9315 2.0449 2.6105 3.1121 2.7578 5.1873 4.0936
H2 1.6319 1.0112 2.9315 2.3962 2.0449 3.1121 2.6105 2.7578 5.1873 4.0936
N3 1.0112 1.0112 2.0715 2.0715 1.4432 2.7819 2.7819 2.5154 4.8533 3.7868
H4 2.3962 2.9315 2.0715 1.7474 1.0917 2.5123 3.0635 2.1563 3.5192 2.7172
H5 2.9315 2.3962 2.0715 1.7474 1.0917 3.0635 2.5123 2.1563 3.5192 2.7172
C6 2.0449 2.0449 1.4432 1.0917 1.0917 2.1729 2.1729 1.5404 3.4786 2.4891
H7 2.6105 3.1121 2.7819 2.5123 3.0635 2.1729 1.7587 1.0935 3.1338 2.0778
H8 3.1121 2.6105 2.7819 3.0635 2.5123 2.1729 1.7587 1.0935 3.1338 2.0778
C9 2.7578 2.7578 2.5154 2.1563 2.1563 1.5404 1.0935 1.0935 2.6023 1.4528
N10 5.1873 5.1873 4.8533 3.5192 3.5192 3.4786 3.1338 3.1338 2.6023 1.1498
C11 4.0936 4.0936 3.7868 2.7172 2.7172 2.4891 2.0778 2.0778 1.4528 1.1498
Maximum atom distance is 5.1873Å between atoms H1 and N10.
picture of 3-Aminopropionitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N3 C6 C9 114.894 C6 C9 C11 112.493
C9 C11 N10 178.064
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N3 H2 107.586 H1 N3 C6 111.637
H2 N3 C6 111.637 N3 C6 H4 108.822
N3 C6 H5 108.822 H4 C6 H5 106.322
H4 C6 C9 108.821 H5 C6 C9 108.821
C6 C9 H7 110.015 C6 C9 H8 110.015
H7 C9 H8 107.058 H7 C9 C11 108.547
H8 C9 C11 108.547

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