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Geometry for (ethyl cyanide) 1A' Cs

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

MP2/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5341 0.5606 0.0000   1.5582 -0.4893 0.0000
C2 0.0000 0.8288 0.0000   0.5046 0.6575 0.0000
C3 -0.7749 -0.4264 0.0000   -0.8744 0.1335 0.0000
N4 -1.3881 -1.4437 0.0000   -1.9802 -0.3001 0.0000
H5 2.0718 1.5137 0.0000   2.5651 -0.0606 0.0000
H6 1.8200 -0.0074 0.8894   1.4393 -1.1140 0.8894
H7 1.8200 -0.0074 -0.8894   1.4393 -1.1140 -0.8894
H8 -0.2751 1.4147 0.8848   0.6431 1.2897 0.8848
H9 -0.2751 1.4147 -0.8848   0.6431 1.2897 -0.8848
Atom - Atom Distances (Å)
  C1 C2 C3 N4 H5 H6 H7 H8 H9
C1 1.5573 2.5111 3.5435 1.0944 1.0934 1.0934 2.1875 2.1875
C2 1.5573 1.4752 2.6629 2.1821 2.1915 2.1915 1.0963 1.0963
C3 2.5111 1.4752 1.1878 3.4450 2.7749 2.7749 2.1030 2.1030
N4 3.5435 2.6629 1.1878 4.5516 3.6257 3.6257 3.1925 3.1925
H5 1.0944 2.1821 3.4450 4.5516 1.7800 1.7800 2.5101 2.5101
H6 1.0934 2.1915 2.7749 3.6257 1.7800 1.7789 2.5321 3.0919
H7 1.0934 2.1915 2.7749 3.6257 1.7800 1.7789 3.0919 2.5321
H8 2.1875 1.0963 2.1030 3.1925 2.5101 2.5321 3.0919 1.7697
H9 2.1875 1.0963 2.1030 3.1925 2.5101 3.0919 2.5321 1.7697
Maximum atom distance is 4.5516Å 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 111.769 C2 C3 N4 179.395
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 109.828 C1 C2 H9 109.828
C2 C1 H5 109.513 C2 C1 H6 110.310
C2 C1 H7 110.310 C3 C2 H8 108.841
C3 C2 H9 108.841 H5 C1 H6 108.901
H5 C1 H7 108.901 H6 C1 H7 108.874
H8 C2 H9 107.634

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