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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

B3LYP/3-21G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.2717   -0.2717 0.0000 0.0000
C2 0.0000 0.0000 1.1977   1.1977 0.0000 0.0000
C3 0.0000 1.4679 -0.7754   -0.7754 -1.4679 0.0000
C4 1.2713 -0.7340 -0.7754   -0.7754 0.7340 1.2713
C5 -1.2713 -0.7340 -0.7754   -0.7754 0.7340 -1.2713
N6 0.0000 0.0000 2.3626   2.3626 0.0000 0.0000
H7 0.0000 1.4695 -1.8709   -1.8709 -1.4695 0.0000
H8 1.2727 -0.7348 -1.8709   -1.8709 0.7348 1.2727
H9 -1.2727 -0.7348 -1.8709   -1.8709 0.7348 -1.2727
H10 -0.8905 1.9961 -0.4207   -0.4207 -1.9961 -0.8905
H11 0.8905 1.9961 -0.4207   -0.4207 -1.9961 0.8905
H12 2.1739 -0.2269 -0.4207   -0.4207 0.2269 2.1739
H13 1.2834 -1.7692 -0.4207   -0.4207 1.7692 1.2834
H14 -1.2834 -1.7692 -0.4207   -0.4207 1.7692 -1.2834
H15 -2.1739 -0.2269 -0.4207   -0.4207 0.2269 -2.1739
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 N6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4694 1.5520 1.5520 1.5520 2.6343 2.1719 2.1719 2.1719 2.1908 2.1908 2.1908 2.1908 2.1908 2.1908
C2 1.4694 2.4593 2.4593 2.4593 1.1649 3.4024 3.4024 3.4024 2.7197 2.7197 2.7197 2.7197 2.7197 2.7197
C3 1.5520 2.4593 2.5426 2.5426 3.4644 1.0955 2.7698 2.7698 1.0944 1.0944 2.7792 3.5003 3.5003 2.7792
C4 1.5520 2.4593 2.5426 2.5426 3.4644 2.7698 1.0955 2.7698 3.5003 2.7792 1.0944 1.0944 2.7792 3.5003
C5 1.5520 2.4593 2.5426 2.5426 3.4644 2.7698 2.7698 1.0955 2.7792 3.5003 3.5003 2.7792 1.0944 1.0944
N6 2.6343 1.1649 3.4644 3.4644 3.4644 4.4814 4.4814 4.4814 3.5390 3.5390 3.5390 3.5390 3.5390 3.5390
H7 2.1719 3.4024 1.0955 2.7698 2.7698 4.4814 2.5453 2.5453 1.7814 1.7814 3.1156 3.7736 3.7736 3.1156
H8 2.1719 3.4024 2.7698 1.0955 2.7698 4.4814 2.5453 2.5453 3.7736 3.1156 1.7814 1.7814 3.1156 3.7736
H9 2.1719 3.4024 2.7698 2.7698 1.0955 4.4814 2.5453 2.5453 3.1156 3.7736 3.7736 3.1156 1.7814 1.7814
H10 2.1908 2.7197 1.0944 3.5003 2.7792 3.5390 1.7814 3.7736 3.1156 1.7809 3.7858 4.3478 3.7858 2.5669
H11 2.1908 2.7197 1.0944 2.7792 3.5003 3.5390 1.7814 3.1156 3.7736 1.7809 2.5669 3.7858 4.3478 3.7858
H12 2.1908 2.7197 2.7792 1.0944 3.5003 3.5390 3.1156 1.7814 3.7736 3.7858 2.5669 1.7809 3.7858 4.3478
H13 2.1908 2.7197 3.5003 1.0944 2.7792 3.5390 3.7736 1.7814 3.1156 4.3478 3.7858 1.7809 2.5669 3.7858
H14 2.1908 2.7197 3.5003 2.7792 1.0944 3.5390 3.7736 3.1156 1.7814 3.7858 4.3478 3.7858 2.5669 1.7809
H15 2.1908 2.7197 2.7792 3.5003 1.0944 3.5390 3.1156 3.7736 1.7814 2.5669 3.7858 4.3478 3.7858 1.7809
Maximum atom distance is 4.4814Å 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 108.942
C2 C1 C4 108.942 C2 C1 C5 108.942
C3 C1 C4 109.996 C3 C1 C5 109.996
C4 C1 C5 109.996
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.025 C1 C3 H10 110.563
C1 C3 H11 110.563 C1 C4 H8 109.025
C1 C4 H12 110.563 C1 C4 H13 110.563
C1 C5 H9 109.025 C1 C5 H14 110.563
C1 C5 H15 110.563 H7 C3 H10 108.871
H7 C3 H11 108.871 H8 C4 H12 108.871
H8 C4 H13 108.871 H9 C5 H14 108.871
H9 C5 H15 108.871 H10 C3 H11 108.909
H12 C4 H13 108.909 H14 C5 H15 108.909

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