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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

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5222 0.5715 0.0000   1.5539 -0.4785 0.0000
C2 0.0000 0.8140 0.0000   0.4977 0.6441 0.0000
C3 -0.7716 -0.4326 0.0000   -0.8751 0.1295 0.0000
N4 -1.3749 -1.4392 0.0000   -1.9679 -0.2980 0.0000
H5 2.0534 1.5370 0.0000   2.5646 -0.0394 0.0000
H6 1.8309 0.0041 0.8922   1.4512 -1.1163 0.8922
H7 1.8309 0.0041 -0.8922   1.4512 -1.1163 -0.8922
H8 -0.2969 1.4056 0.8855   0.6245 1.2938 0.8855
H9 -0.2969 1.4056 -0.8855   0.6245 1.2938 -0.8855
Atom - Atom Distances (Å)
  C1 C2 C3 N4 H5 H6 H7 H8 H9
C1 1.5414 2.5039 3.5265 1.1020 1.1015 1.1015 2.1883 2.1883
C2 1.5414 1.4661 2.6396 2.1770 2.1918 2.1918 1.1055 1.1055
C3 2.5039 1.4661 1.1735 3.4439 2.7856 2.7856 2.0948 2.0948
N4 3.5265 2.6396 1.1735 4.5400 3.6272 3.6272 3.1684 3.1684
H5 1.1020 2.1770 3.4439 4.5400 1.7876 1.7876 2.5150 2.5150
H6 1.1015 2.1918 2.7856 3.6272 1.7876 1.7844 2.5479 3.1067
H7 1.1015 2.1918 2.7856 3.6272 1.7876 1.7844 3.1067 2.5479
H8 2.1883 1.1055 2.0948 3.1684 2.5150 2.5479 3.1067 1.7709
H9 2.1883 1.1055 2.0948 3.1684 2.5150 3.1067 2.5479 1.7709
Maximum atom distance is 4.5400Å 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 112.704 C2 C3 N4 179.181
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 110.453 C1 C2 H9 110.453
C2 C1 H5 109.768 C2 C1 H6 110.967
C2 C1 H7 110.967 C3 C2 H8 108.279
C3 C2 H9 108.279 H5 C1 H6 108.433
H5 C1 H7 108.433 H6 C1 H7 108.193
H8 C2 H9 106.440

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