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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

mPW1PW91/aug-cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.2813   -0.2813 -0.0000 0.0000
C2 0.0000 0.0000 1.1920   1.1920 0.0000 0.0000
C3 0.0000 1.4569 -0.7688   -0.7688 -1.4569 0.0000
C4 1.2617 -0.7284 -0.7688   -0.7688 0.7284 -1.2617
C5 -1.2617 -0.7284 -0.7688   -0.7688 0.7284 1.2617
N6 0.0000 0.0000 2.3514   2.3514 0.0000 0.0000
H7 0.0000 1.4712 -1.8657   -1.8657 -1.4712 0.0000
H8 1.2741 -0.7356 -1.8657   -1.8657 0.7356 -1.2741
H9 -1.2741 -0.7356 -1.8657   -1.8657 0.7356 1.2741
H10 -0.8884 1.9918 -0.4148   -0.4148 -1.9918 0.8884
H11 0.8884 1.9918 -0.4148   -0.4148 -1.9918 -0.8884
H12 2.1691 -0.2266 -0.4148   -0.4148 0.2266 -2.1691
H13 1.2808 -1.7652 -0.4148   -0.4148 1.7652 -1.2808
H14 -1.2808 -1.7652 -0.4148   -0.4148 1.7652 1.2808
H15 -2.1691 -0.2266 -0.4148   -0.4148 0.2266 2.1691
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 N6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4733 1.5362 1.5362 1.5362 2.6327 2.1621 2.1621 2.1621 2.1850 2.1850 2.1850 2.1850 2.1850 2.1850
C2 1.4733 2.4427 2.4427 2.4427 1.1595 3.3932 3.3932 3.3932 2.7089 2.7089 2.7089 2.7089 2.7089 2.7089
C3 1.5362 2.4427 2.5234 2.5234 3.4435 1.0970 2.7629 2.7629 1.0957 1.0957 2.7684 3.4853 3.4853 2.7684
C4 1.5362 2.4427 2.5234 2.5234 3.4435 2.7629 1.0970 2.7629 3.4853 2.7684 1.0957 1.0957 2.7684 3.4853
C5 1.5362 2.4427 2.5234 2.5234 3.4435 2.7629 2.7629 1.0970 2.7684 3.4853 3.4853 2.7684 1.0957 1.0957
N6 2.6327 1.1595 3.4435 3.4435 3.4435 4.4663 4.4663 4.4663 3.5226 3.5226 3.5226 3.5226 3.5226 3.5226
H7 2.1621 3.3932 1.0970 2.7629 2.7629 4.4663 2.5482 2.5482 1.7791 1.7791 3.1133 3.7709 3.7709 3.1133
H8 2.1621 3.3932 2.7629 1.0970 2.7629 4.4663 2.5482 2.5482 3.7709 3.1133 1.7791 1.7791 3.1133 3.7709
H9 2.1621 3.3932 2.7629 2.7629 1.0970 4.4663 2.5482 2.5482 3.1133 3.7709 3.7709 3.1133 1.7791 1.7791
H10 2.1850 2.7089 1.0957 3.4853 2.7684 3.5226 1.7791 3.7709 3.1133 1.7767 3.7775 4.3382 3.7775 2.5615
H11 2.1850 2.7089 1.0957 2.7684 3.4853 3.5226 1.7791 3.1133 3.7709 1.7767 2.5615 3.7775 4.3382 3.7775
H12 2.1850 2.7089 2.7684 1.0957 3.4853 3.5226 3.1133 1.7791 3.7709 3.7775 2.5615 1.7767 3.7775 4.3382
H13 2.1850 2.7089 3.4853 1.0957 2.7684 3.5226 3.7709 1.7791 3.1133 4.3382 3.7775 1.7767 2.5615 3.7775
H14 2.1850 2.7089 3.4853 2.7684 1.0957 3.5226 3.7709 3.1133 1.7791 3.7775 4.3382 3.7775 2.5615 1.7767
H15 2.1850 2.7089 2.7684 3.4853 1.0957 3.5226 3.1133 3.7709 1.7791 2.5615 3.7775 4.3382 3.7775 1.7767
Maximum atom distance is 4.4663Å between atoms N6 and H7.
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 108.499
C2 C1 C4 108.499 C2 C1 C5 108.499
C3 C1 C4 110.426 C3 C1 C5 110.426
C4 C1 C5 110.426
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.249 C1 C3 H10 111.130
C1 C3 H11 111.130 C1 C4 H8 109.249
C1 C4 H12 111.130 C1 C4 H13 111.130
C1 C5 H9 109.249 C1 C5 H14 111.130
C1 C5 H15 111.130 H7 C3 H10 108.458
H7 C3 H11 108.458 H8 C4 H12 108.457
H8 C4 H13 108.458 H9 C5 H14 108.458
H9 C5 H15 108.457 H10 C3 H11 108.339
H12 C4 H13 108.339 H14 C5 H15 108.339

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