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Geometry for C2H5CN (ethyl cyanide) 1A' Cs

1910171554
InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3 INChIKey=FVSKHRXBFJPNKK-UHFFFAOYSA-N

B2PLYP=FULLultrafine/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5129 0.5613 0.0000   -1.5409 0.4790 0.0000
C2 0.0000 0.8139 0.0000   -0.4969 -0.6446 0.0000
C3 -0.7670 -0.4296 0.0000   0.8698 -0.1280 0.0000
N4 -1.3659 -1.4241 0.0000   1.9512 0.2940 0.0000
H5 2.0472 1.5118 0.0000   -2.5444 0.0525 0.0000
H6 1.8117 -0.0033 0.8830   -1.4328 1.1086 0.8830
H7 1.8117 -0.0033 -0.8830   -1.4328 1.1086 -0.8830
H8 -0.2921 1.3953 0.8776   -0.6204 -1.2834 0.8776
H9 -0.2921 1.3953 -0.8776   -0.6204 -1.2834 -0.8776
Atom - Atom Distances (Å)
  C1 C2 C3 N4 H5 H6 H7 H8 H9
C1 1.5338 2.4859 3.4970 1.0904 1.0899 1.0899 2.1734 2.1734
C2 1.5338 1.4610 2.6219 2.1629 2.1748 2.1748 1.0925 1.0925
C3 2.4859 1.4610 1.1609 3.4189 2.7588 2.7588 2.0799 2.0799
N4 3.4970 2.6219 1.1609 4.5021 3.5910 3.5910 3.1419 3.1419
H5 1.0904 2.1629 3.4189 4.5021 1.7694 1.7694 2.5012 2.5012
H6 1.0899 2.1748 2.7588 3.5910 1.7694 1.7661 2.5263 3.0792
H7 1.0899 2.1748 2.7588 3.5910 1.7694 1.7661 3.0792 2.5263
H8 2.1734 1.0925 2.0799 3.1419 2.5012 2.5263 3.0792 1.7551
H9 2.1734 1.0925 2.0799 3.1419 2.5012 3.0792 2.5263 1.7551
Maximum atom distance is 4.5021Å between atoms N4 and H5.
picture of ethyl cyanide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 112.188 C2 C3 N4 179.391
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.573 C1 C2 H9 110.573
C2 C1 H5 109.866 C2 C1 H6 110.838
C2 C1 H7 110.838 C3 C2 H8 108.214
C3 C2 H9 108.214 H5 C1 H6 108.495
H5 C1 H7 108.495 H6 C1 H7 108.235
H8 C2 H9 106.890

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