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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

MP3=FULL/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -0.2808   0.0000 -0.2808 0.0000
C2 0.0000 0.0000 1.1967   -0.0000 1.1967 0.0000
C3 0.0000 1.4613 -0.7713   1.4613 -0.7713 0.0000
C4 1.2655 -0.7306 -0.7713   -0.7306 -0.7713 1.2655
C5 -1.2655 -0.7306 -0.7713   -0.7306 -0.7713 -1.2655
N6 0.0000 0.0000 2.3542   -0.0000 2.3542 0.0000
H7 0.0000 1.4709 -1.8590   1.4709 -1.8590 0.0000
H8 1.2738 -0.7354 -1.8590   -0.7354 -1.8590 1.2738
H9 -1.2738 -0.7354 -1.8590   -0.7354 -1.8590 -1.2738
H10 -0.8822 1.9908 -0.4191   1.9908 -0.4191 -0.8822
H11 0.8822 1.9908 -0.4191   1.9908 -0.4191 0.8822
H12 2.1652 -0.2314 -0.4191   -0.2314 -0.4191 2.1652
H13 1.2830 -1.7594 -0.4191   -1.7594 -0.4191 1.2830
H14 -1.2830 -1.7594 -0.4191   -1.7594 -0.4191 -1.2830
H15 -2.1652 -0.2314 -0.4191   -0.2314 -0.4191 -2.1652
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 N6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C1 1.4776 1.5414 1.5414 1.5414 2.6351 2.1573 2.1573 2.1573 2.1819 2.1819 2.1819 2.1819 2.1819 2.1819
C2 1.4776 2.4512 2.4512 2.4512 1.1575 3.3913 3.3913 3.3913 2.7116 2.7116 2.7116 2.7116 2.7116 2.7116
C3 1.5414 2.4512 2.5310 2.5310 3.4503 1.0877 2.7624 2.7624 1.0876 1.0876 2.7708 3.4847 3.4847 2.7708
C4 1.5414 2.4512 2.5310 2.5310 3.4503 2.7624 1.0877 2.7624 3.4847 2.7708 1.0876 1.0876 2.7708 3.4847
C5 1.5414 2.4512 2.5310 2.5310 3.4503 2.7624 2.7624 1.0877 2.7708 3.4847 3.4847 2.7708 1.0876 1.0876
N6 2.6351 1.1575 3.4503 3.4503 3.4503 4.4626 4.4626 4.4626 3.5261 3.5261 3.5261 3.5261 3.5261 3.5261
H7 2.1573 3.3913 1.0877 2.7624 2.7624 4.4626 2.5476 2.5476 1.7669 1.7669 3.1079 3.7622 3.7622 3.1079
H8 2.1573 3.3913 2.7624 1.0877 2.7624 4.4626 2.5476 2.5476 3.7622 3.1079 1.7669 1.7669 3.1079 3.7622
H9 2.1573 3.3913 2.7624 2.7624 1.0877 4.4626 2.5476 2.5476 3.1079 3.7622 3.7622 3.1079 1.7669 1.7669
H10 2.1819 2.7116 1.0876 3.4847 2.7708 3.5261 1.7669 3.7622 3.1079 1.7644 3.7716 4.3304 3.7716 2.5660
H11 2.1819 2.7116 1.0876 2.7708 3.4847 3.5261 1.7669 3.1079 3.7622 1.7644 2.5660 3.7716 4.3304 3.7716
H12 2.1819 2.7116 2.7708 1.0876 3.4847 3.5261 3.1079 1.7669 3.7622 3.7716 2.5660 1.7644 3.7716 4.3304
H13 2.1819 2.7116 3.4847 1.0876 2.7708 3.5261 3.7622 1.7669 3.1079 4.3304 3.7716 1.7644 2.5660 3.7716
H14 2.1819 2.7116 3.4847 2.7708 1.0876 3.5261 3.7622 3.1079 1.7669 3.7716 4.3304 3.7716 2.5660 1.7644
H15 2.1819 2.7116 2.7708 3.4847 1.0876 3.5261 3.1079 3.7622 1.7669 2.5660 3.7716 4.3304 3.7716 1.7644
Maximum atom distance is 4.4626Å 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 108.554
C2 C1 C4 108.554 C2 C1 C5 108.554
C3 C1 C4 110.373 C3 C1 C5 110.373
C4 C1 C5 110.373
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H7 109.060 C1 C3 H10 111.012
C1 C3 H11 111.012 C1 C4 H8 109.060
C1 C4 H12 111.012 C1 C4 H13 111.012
C1 C5 H9 109.060 C1 C5 H14 111.012
C1 C5 H15 111.012 H7 C3 H10 108.635
H7 C3 H11 108.635 H8 C4 H12 108.635
H8 C4 H13 108.635 H9 C5 H14 108.635
H9 C5 H15 108.635 H10 C3 H11 108.425
H12 C4 H13 108.425 H14 C5 H15 108.425

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