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Geometry for C5H9N (Propanenitrile, 2,2-dimethyl-) 1A1 C3V

1910171554
InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3 INChIKey=JAMNHZBIQDNHMM-UHFFFAOYSA-N

MP2/CEP-31G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.2904   -0.2904 -0.0000 0.0000
C2 0.0000 0.0000 1.2255   1.2255 0.0000 0.0000
C3 0.0000 1.4910 -0.8002   -0.8002 -1.4910 -0.0000
C4 1.2913 -0.7455 -0.8002   -0.8002 0.7455 1.2913
C5 -1.2913 -0.7455 -0.8002   -0.8002 0.7455 -1.2913
N6 0.0000 0.0000 2.4538   2.4538 0.0000 0.0000
H7 0.0000 1.4933 -1.9117   -1.9117 -1.4933 -0.0000
H8 1.2932 -0.7466 -1.9117   -1.9117 0.7466 1.2932
H9 -1.2932 -0.7466 -1.9117   -1.9117 0.7466 -1.2932
H10 -0.9018 2.0302 -0.4415   -0.4415 -2.0302 -0.9018
H11 0.9018 2.0302 -0.4415   -0.4415 -2.0302 0.9018
H12 2.2091 -0.2341 -0.4415   -0.4415 0.2341 2.2091
H13 1.3073 -1.7961 -0.4415   -0.4415 1.7961 1.3073
H14 -1.3073 -1.7961 -0.4415   -0.4415 1.7961 -1.3073
H15 -2.2091 -0.2341 -0.4415   -0.4415 0.2341 -2.2091
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 N6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.5159 1.5757 1.5757 1.5757 2.7443 2.2042 2.2042 2.2042 2.2266 2.2266 2.2266 2.2266 2.2266 2.2266
C2 1.5159 2.5152 2.5152 2.5152 1.2284 3.4744 3.4744 3.4744 2.7773 2.7773 2.7773 2.7773 2.7773 2.7773
C3 1.5757 2.5152 2.5825 2.5825 3.5793 1.1116 2.8134 2.8134 1.1102 1.1102 2.8257 3.5556 3.5556 2.8257
C4 1.5757 2.5152 2.5825 2.5825 3.5793 2.8134 1.1116 2.8134 3.5556 2.8257 1.1102 1.1102 2.8257 3.5556
C5 1.5757 2.5152 2.5825 2.5825 3.5793 2.8134 2.8134 1.1116 2.8257 3.5556 3.5556 2.8257 1.1102 1.1102
N6 2.7443 1.2284 3.5793 3.5793 3.5793 4.6139 4.6139 4.6139 3.6494 3.6494 3.6494 3.6494 3.6494 3.6494
H7 2.2042 3.4744 1.1116 2.8134 2.8134 4.6139 2.5864 2.5864 1.8064 1.8064 3.1663 3.8328 3.8328 3.1663
H8 2.2042 3.4744 2.8134 1.1116 2.8134 4.6139 2.5864 2.5864 3.8328 3.1663 1.8064 1.8064 3.1663 3.8328
H9 2.2042 3.4744 2.8134 2.8134 1.1116 4.6139 2.5864 2.5864 3.1663 3.8328 3.8328 3.1663 1.8064 1.8064
H10 2.2266 2.7773 1.1102 3.5556 2.8257 3.6494 1.8064 3.8328 3.1663 1.8036 3.8477 4.4182 3.8477 2.6146
H11 2.2266 2.7773 1.1102 2.8257 3.5556 3.6494 1.8064 3.1663 3.8328 1.8036 2.6146 3.8477 4.4182 3.8477
H12 2.2266 2.7773 2.8257 1.1102 3.5556 3.6494 3.1663 1.8064 3.8328 3.8477 2.6146 1.8036 3.8477 4.4182
H13 2.2266 2.7773 3.5556 1.1102 2.8257 3.6494 3.8328 1.8064 3.1663 4.4182 3.8477 1.8036 2.6146 3.8477
H14 2.2266 2.7773 3.5556 2.8257 1.1102 3.6494 3.8328 3.1663 1.8064 3.8477 4.4182 3.8477 2.6146 1.8036
H15 2.2266 2.7773 2.8257 3.5556 1.1102 3.6494 3.1663 3.8328 1.8064 2.6146 3.8477 4.4182 3.8477 1.8036
Maximum atom distance is 4.6139Å between atoms N6 and H8.
picture of Propanenitrile, 2,2-dimethyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N6 180.000 C2 C1 C3 108.873
C2 C1 C4 108.873 C2 C1 C5 108.873
C3 C1 C4 110.062 C3 C1 C5 110.062
C4 C1 C5 110.062
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 108.990 C1 C3 H10 110.795
C1 C3 H11 110.795 C1 C4 H8 108.990
C1 C4 H12 110.795 C1 C4 H13 110.795
C1 C5 H9 108.990 C1 C5 H14 110.795
C1 C5 H15 110.795 H7 C3 H10 108.789
H7 C3 H11 108.789 H8 C4 H12 108.789
H8 C4 H13 108.789 H9 C5 H14 108.789
H9 C5 H15 108.789 H10 C3 H11 108.638
H12 C4 H13 108.638 H14 C5 H15 108.638

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