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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

wB97X-D/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 2.5507 -0.0654 0.8194   2.5065 0.4771 0.8194
H2 2.5507 -0.0654 -0.8194   2.5065 0.4771 -0.8194
N3 2.2137 -0.5507 0.0000   2.2801 -0.0687 0.0000
H4 0.4770 -1.2711 0.8739   0.7357 -1.1410 0.8739
H5 0.4770 -1.2711 -0.8739   0.7357 -1.1410 -0.8739
C6 0.7726 -0.6914 0.0000   0.9016 -0.5119 0.0000
H7 0.2637 1.2297 0.8801   -0.0031 1.2577 0.8801
H8 0.2637 1.2297 -0.8801   -0.0031 1.2577 -0.8801
C9 0.0000 0.6421 0.0000   -0.1362 0.6275 0.0000
N10 -2.5760 0.2452 0.0000   -2.5694 -0.3067 0.0000
C11 -1.4470 0.4413 0.0000   -1.5077 0.1244 0.0000
Atom - Atom Distances (Å)
  H1 H2 N3 H4 H5 C6 H7 H8 C9 N10 C11
H1 1.6389 1.0103 2.3994 2.9362 2.0555 2.6289 3.1298 2.7709 5.2011 4.1121
H2 1.6389 1.0103 2.9362 2.3994 2.0555 3.1298 2.6289 2.7709 5.2011 4.1121
N3 1.0103 1.0103 2.0734 2.0734 1.4480 2.7834 2.7834 2.5146 4.8554 3.7927
H4 2.3994 2.9362 2.0734 1.7479 1.0896 2.5099 3.0621 2.1568 3.5191 2.7199
H5 2.9362 2.3994 2.0734 1.7479 1.0896 3.0621 2.5099 2.1568 3.5191 2.7199
C6 2.0555 2.0555 1.4480 1.0896 1.0896 2.1736 2.1736 1.5412 3.4772 2.4919
H7 2.6289 3.1298 2.7834 2.5099 3.0621 2.1736 1.7602 1.0906 3.1318 2.0791
H8 3.1298 2.6289 2.7834 3.0621 2.5099 2.1736 1.7602 1.0906 3.1318 2.0791
C9 2.7709 2.7709 2.5146 2.1568 2.1568 1.5412 1.0906 1.0906 2.6064 1.4609
N10 5.2011 5.2011 4.8554 3.5191 3.5191 3.4772 3.1318 3.1318 2.6064 1.1459
C11 4.1121 4.1121 3.7927 2.7199 2.7199 2.4919 2.0791 2.0791 1.4609 1.1459
Maximum atom distance is 5.2011Å 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 114.508 C6 C9 C11 112.184
C9 C11 N10 178.049
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N3 H2 108.412 H1 N3 C6 112.251
H2 N3 C6 112.251 N3 C6 H4 108.766
N3 C6 H5 108.766 H4 C6 H5 106.664
H4 C6 C9 108.925 H5 C6 C9 108.925
C6 C9 H7 110.181 C6 C9 H8 110.181
H7 C9 H8 107.604 H7 C9 C11 108.275
H8 C9 C11 108.275

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