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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

HF/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 2.5407 -0.0594 0.8088   2.4977 0.4691 0.8088
H2 2.5407 -0.0594 -0.8088   2.4977 0.4691 -0.8088
N3 2.2106 -0.5410 0.0000   2.2747 -0.0706 0.0000
H4 0.4861 -1.2682 0.8683   0.7386 -1.1397 0.8683
H5 0.4861 -1.2682 -0.8683   0.7386 -1.1397 -0.8683
C6 0.7752 -0.6906 0.0000   0.9016 -0.5147 0.0000
H7 0.2548 1.2247 0.8737   -0.0048 1.2509 0.8737
H8 0.2548 1.2247 -0.8737   -0.0048 1.2509 -0.8737
C9 0.0000 0.6377 0.0000   -0.1323 0.6238 0.0000
N10 -2.5666 0.2480 0.0000   -2.5622 -0.2899 0.0000
C11 -1.4537 0.4291 0.0000   -1.5111 0.1181 0.0000
Atom - Atom Distances (Å)
  H1 H2 N3 H4 H5 C6 H7 H8 C9 N10 C11
H1 1.6175 0.9975 2.3846 2.9146 2.0420 2.6227 3.1153 2.7559 5.1801 4.1046
H2 1.6175 0.9975 2.9146 2.3846 2.0420 3.1153 2.6227 2.7559 5.1801 4.1046
N3 0.9975 0.9975 2.0631 2.0631 1.4431 2.7760 2.7760 2.5052 4.8419 3.7905
H4 2.3846 2.9146 2.0631 1.7365 1.0822 2.5036 3.0500 2.1500 3.5173 2.7198
H5 2.9146 2.3846 2.0631 1.7365 1.0822 3.0500 2.5036 2.1500 3.5173 2.7198
C6 2.0420 2.0420 1.4431 1.0822 1.0822 2.1685 2.1685 1.5379 3.4711 2.4943
H7 2.6227 3.1153 2.7760 2.5036 3.0500 2.1685 1.7474 1.0830 3.1109 2.0773
H8 3.1153 2.6227 2.7760 3.0500 2.5036 2.1685 1.7474 1.0830 3.1109 2.0773
C9 2.7559 2.7559 2.5052 2.1500 2.1500 1.5379 1.0830 1.0830 2.5960 1.4686
N10 5.1801 5.1801 4.8419 3.5173 3.5173 3.4711 3.1109 3.1109 2.5960 1.1275
C11 4.1046 4.1046 3.7905 2.7198 2.7198 2.4943 2.0773 2.0773 1.4686 1.1275
Maximum atom distance is 5.1801Å 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 114.320 C6 C9 C11 112.103
C9 C11 N10 178.925
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N3 H2 108.341 H1 N3 C6 112.286
H2 N3 C6 112.286 N3 C6 H4 108.726
N3 C6 H5 108.726 H4 C6 H5 106.706
H4 C6 C9 109.046 H5 C6 C9 109.046
C6 C9 H7 110.460 C6 C9 H8 110.460
H7 C9 H8 107.558 H7 C9 C11 108.052
H8 C9 C11 108.052

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